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PUBCHEM-ZINC03739541

 MMsINC code: MMs03065850
Type: Neutral
Formula: C24H31N3O2
SMILES:   OC(=O)Cc1cc2c([nH]c(-c3ccc(N(CC)CC)cc3)c2CCCCN)cc1
InChI:   InChI=1/C24H31N3O2/c1-3-27(4-2)19-11-9-18(10-12-19)24-20(7-5-6-14-25)21-15-17(16-23(28)29)8-13-22(21)26-24/h8-13,15,26H,3-7,14,16,25H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -4.81259  SlogP: 4.58954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641803  Sterimol/B1: 2.57549  Sterimol/B2: 3.32491  Sterimol/B3: 4.51594
  Sterimol/B4: 10.0315  Sterimol/L: 18.5303 
 
 Surface and Volume Properties
  Accessible surface: 720.678  Positive charged surface: 512.323  Negative charged surface: 203.738  Volume: 405
  Hydrophobic surface: 474.241  Hydrophilic surface: 246.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.