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CHEMDIV-ZINC02912631

MMsINC code: MMs00889649

Type: Neutral
Formula: C22H25N3O2
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCc1ccc(cc1)CC)cccc2
InChI:   InChI=1/C22H25N3O2/c1-2-16-9-11-17(12-10-16)14-23-21(26)18-6-5-13-25(15-18)22-24-19-7-3-4-8-20(19)27-22/h3-4,7-12,18H,2,5-6,13-15H2,1H3,(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.3555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -5.78251  SlogP: 4.18937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445778  Sterimol/B1: 3.29596  Sterimol/B2: 3.55528  Sterimol/B3: 5.0549
  Sterimol/B4: 8.05526  Sterimol/L: 17.8156 
 
 Surface and Volume Properties
  Accessible surface: 676.883  Positive charged surface: 456.592  Negative charged surface: 220.291  Volume: 364.375
  Hydrophobic surface: 565.856  Hydrophilic surface: 111.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.