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ASINEX-ZINC04860164

 MMsINC code: MMs00387175
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C1Nc2c(C=C1CN(CCCO)C(=O)Nc1ccc(cc1)C)cc(cc2)CC
InChI:   InChI=1/C23H27N3O3/c1-3-17-7-10-21-18(13-17)14-19(22(28)25-21)15-26(11-4-12-27)23(29)24-20-8-5-16(2)6-9-20/h5-10,13-14,27H,3-4,11-12,15H2,1-2H3,(H,24,29)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.41873  SlogP: 3.80939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804278  Sterimol/B1: 3.11098  Sterimol/B2: 4.19647  Sterimol/B3: 4.67821
  Sterimol/B4: 10.0062  Sterimol/L: 15.9078 
 
 Surface and Volume Properties
  Accessible surface: 710.081  Positive charged surface: 470.959  Negative charged surface: 239.122  Volume: 390.5
  Hydrophobic surface: 552.326  Hydrophilic surface: 157.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.