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PUBCHEM-ZINC06865044

 MMsINC code: MMs03883178
Type: Neutral
Formula: C20H25N3O4
SMILES:   O1CCN(CC1)CCNC(=O)C(NC(=O)c1cc2c(cc1)cccc2)CO
InChI:   InChI=1/C20H25N3O4/c24-14-18(20(26)21-7-8-23-9-11-27-12-10-23)22-19(25)17-6-5-15-3-1-2-4-16(15)13-17/h1-6,13,18,24H,7-12,14H2,(H,21,26)(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.56829  SlogP: 0.3789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312836  Sterimol/B1: 3.1007  Sterimol/B2: 3.10628  Sterimol/B3: 4.95902
  Sterimol/B4: 5.5406  Sterimol/L: 21.6285 
 
 Surface and Volume Properties
  Accessible surface: 671.901  Positive charged surface: 464.906  Negative charged surface: 195.924  Volume: 356.375
  Hydrophobic surface: 540.777  Hydrophilic surface: 131.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03883179
PUBCHEM-ZINC06865044