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CHEMBRIDGE-ZINC02979789

MMsINC code: MMs00744646

Type: Neutral
Formula: C24H31N3O
SMILES:   OC(CN1CCN(CC1)Cc1ccccc1)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C24H31N3O/c1-19-20(2)27(24-11-7-6-10-23(19)24)18-22(28)17-26-14-12-25(13-15-26)16-21-8-4-3-5-9-21/h3-11,22,28H,12-18H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.532 g/mol  logS: -3.55263  SlogP: 3.96964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489421  Sterimol/B1: 2.6014  Sterimol/B2: 3.07042  Sterimol/B3: 4.40687
  Sterimol/B4: 7.86035  Sterimol/L: 19.7782 
 
 Surface and Volume Properties
  Accessible surface: 685.938  Positive charged surface: 465.045  Negative charged surface: 215.081  Volume: 400.875
  Hydrophobic surface: 646.562  Hydrophilic surface: 39.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00744647
CHEMBRIDGE-ZINC02979789