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NCID-ZINC06005169

 MMsINC code: MMs02515756
Type: Neutral
Formula: C23H27N3O2
SMILES:   O=C1N2C(Cc3c([nH]c4c3cccc4)C2C2CCCCC2)C(=O)N2C1CCC2
InChI:   InChI=1/C23H27N3O2/c27-22-19-13-16-15-9-4-5-10-17(15)24-20(16)21(14-7-2-1-3-8-14)26(19)23(28)18-11-6-12-25(18)22/h4-5,9-10,14,18-19,21,24H,1-3,6-8,11-13H2/t18-,19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.99388  SlogP: 3.64267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139269  Sterimol/B1: 2.42416  Sterimol/B2: 2.98379  Sterimol/B3: 4.95004
  Sterimol/B4: 9.85955  Sterimol/L: 15.0317 
 
 Surface and Volume Properties
  Accessible surface: 591.537  Positive charged surface: 420.96  Negative charged surface: 165.265  Volume: 362.875
  Hydrophobic surface: 534.21  Hydrophilic surface: 57.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.