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PUBCHEM-ZINC06064541

 MMsINC code: MMs03519104
Type: Tautomer
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)=86.182 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: 0.0511068  Sterimol/B1: 2.75616  Sterimol/B2: 3.21726  Sterimol/B3: 5.53708
  Sterimol/B4: 5.64579  Sterimol/L: 20.5338 
 
 Surface and Volume Properties
  Accessible surface: 662.305  Positive charged surface: 465.001  Negative charged surface: 197.303  Volume: 365.5
  Hydrophobic surface: 520.332  Hydrophilic surface: 141.973
 
 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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Parent related molecule:


MMs03519103
PUBCHEM-ZINC06064541