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IBS-ZINC02149514

 MMsINC code: MMs01795628
Type: Neutral
Formula: C23H23N3O3
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2c1ccccc1)CCCO
InChI:   InChI=1/C23H23N3O3/c27-12-6-11-25-14-20(28)26-19(23(25)29)13-17-16-9-4-5-10-18(16)24-21(17)22(26)15-7-2-1-3-8-15/h1-5,7-10,19,22,24,27H,6,11-14H2/t19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.03426  SlogP: 2.33067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699402  Sterimol/B1: 2.42669  Sterimol/B2: 3.30559  Sterimol/B3: 4.46541
  Sterimol/B4: 10.8073  Sterimol/L: 17.8247 
 
 Surface and Volume Properties
  Accessible surface: 642.941  Positive charged surface: 429.263  Negative charged surface: 208.829  Volume: 369.5
  Hydrophobic surface: 527.016  Hydrophilic surface: 115.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.