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PUBCHEM-ZINC05844547

 MMsINC code: MMs03412782
Type: Neutral
Formula: C20H26N4O4
SMILES:   O1CCN(CC1)CC\N=C(/CC)\C1C(=O)N(c2ccc(cc2)C)C(=O)NC1=O
InChI:   InChI=1/C20H26N4O4/c1-3-16(21-8-9-23-10-12-28-13-11-23)17-18(25)22-20(27)24(19(17)26)15-6-4-14(2)5-7-15/h4-7,17H,3,8-13H2,1-2H3,(H,22,25,27)/b21-16+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2905 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: 0.0888706  Sterimol/B1: 2.14474  Sterimol/B2: 2.18399  Sterimol/B3: 6.14997
  Sterimol/B4: 8.87439  Sterimol/L: 17.3598 
 
 Surface and Volume Properties
  Accessible surface: 658.725  Positive charged surface: 456.2  Negative charged surface: 202.526  Volume: 367.375
  Hydrophobic surface: 499.024  Hydrophilic surface: 159.701
 
 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


MMs03412784
PUBCHEM-ZINC05844547


MMs03412783
PUBCHEM-ZINC05844547


MMs03412785
PUBCHEM-ZINC05844547