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PUBCHEM-ZINC06864810

 MMsINC code: MMs03882962
Type: Neutral
Formula: C20H25N3O3
SMILES:   OCC(NC(=O)\C=C\c1c2c([nH]c1)cccc2)C(=O)N1CCCCCC1
InChI:   InChI=1/C20H25N3O3/c24-14-18(20(26)23-11-5-1-2-6-12-23)22-19(25)10-9-15-13-21-17-8-4-3-7-16(15)17/h3-4,7-10,13,18,21,24H,1-2,5-6,11-12,14H2,(H,22,25)/b10-9+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -3.14669  SlogP: 2.0608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340626  Sterimol/B1: 2.4827  Sterimol/B2: 3.24682  Sterimol/B3: 4.85322
  Sterimol/B4: 5.91539  Sterimol/L: 19.8976 
 
 Surface and Volume Properties
  Accessible surface: 628.225  Positive charged surface: 400.978  Negative charged surface: 220.932  Volume: 348.625
  Hydrophobic surface: 474.628  Hydrophilic surface: 153.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.