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VITASM-ZINC04663284

 MMsINC code: MMs03954396
Type: Neutral
Formula: C25H25ClN2O
SMILES:   Clc1ccc(cc1)C(=O)N1c2c(cccc2)C(Nc2ccccc2)C(C)C1CC
InChI:   InChI=1/C25H25ClN2O/c1-3-22-17(2)24(27-20-9-5-4-6-10-20)21-11-7-8-12-23(21)28(22)25(29)18-13-15-19(26)16-14-18/h4-17,22,24,27H,3H2,1-2H3/t17-,22-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=280.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.941 g/mol  logS: -6.62889  SlogP: 6.6638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980993  Sterimol/B1: 2.18797  Sterimol/B2: 2.95924  Sterimol/B3: 4.84395
  Sterimol/B4: 10.0722  Sterimol/L: 16.6392 
 
 Surface and Volume Properties
  Accessible surface: 631.287  Positive charged surface: 341.615  Negative charged surface: 289.672  Volume: 389.5
  Hydrophobic surface: 571.421  Hydrophilic surface: 59.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.