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IBS-ZINC02429493

 MMsINC code: MMs01861265
Type: Neutral
Formula: C25H25N3O
SMILES:   O=C1CC(Cc2nc(ncc12)N1CCc2c1cccc2)c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H25N3O/c1-16(2)17-7-9-18(10-8-17)20-13-22-21(24(29)14-20)15-26-25(27-22)28-12-11-19-5-3-4-6-23(19)28/h3-10,15-16,20H,11-14H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -6.55653  SlogP: 5.20684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349492  Sterimol/B1: 2.61337  Sterimol/B2: 4.70556  Sterimol/B3: 5.87947
  Sterimol/B4: 6.82266  Sterimol/L: 18.7746 
 
 Surface and Volume Properties
  Accessible surface: 670.863  Positive charged surface: 456.954  Negative charged surface: 213.909  Volume: 387.375
  Hydrophobic surface: 561.008  Hydrophilic surface: 109.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.