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PUBCHEM-ZINC06064541

 MMsINC code: MMs03519103
Type: Neutral
Formula: C20H26N4O4
SMILES:   O1CCN(CC1)CCC\N=C(/C)\C1C(=O)N(c2ccc(cc2)C)C(=O)NC1=O
InChI:   InChI=1/C20H26N4O4/c1-14-4-6-16(7-5-14)24-19(26)17(18(25)22-20(24)27)15(2)21-8-3-9-23-10-12-28-13-11-23/h4-7,17H,3,8-13H2,1-2H3,(H,22,25,27)/b21-15+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.452 g/mol  logS: -3.30068  SlogP: 1.37722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466215  Sterimol/B1: 2.48026  Sterimol/B2: 2.78082  Sterimol/B3: 4.93151
  Sterimol/B4: 6.07922  Sterimol/L: 20.8142 
 
 Surface and Volume Properties
  Accessible surface: 678.098  Positive charged surface: 485.587  Negative charged surface: 192.511  Volume: 368.625
  Hydrophobic surface: 535.592  Hydrophilic surface: 142.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03519104
PUBCHEM-ZINC06064541


MMs03519105
PUBCHEM-ZINC06064541


MMs03519106
PUBCHEM-ZINC06064541