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CHEMDIV-ZINC04910250

 MMsINC code: MMs00964256
Type: Neutral
Formula: C26H25N3O
SMILES:   O=C(NC(C)c1ccccc1)c1cc(nc2c1cccc2)Nc1ccccc1CC
InChI:   InChI=1/C26H25N3O/c1-3-19-11-7-9-15-23(19)28-25-17-22(21-14-8-10-16-24(21)29-25)26(30)27-18(2)20-12-5-4-6-13-20/h4-18H,3H2,1-2H3,(H,27,30)(H,28,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.506 g/mol  logS: -6.82193  SlogP: 6.12727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476491  Sterimol/B1: 2.327  Sterimol/B2: 3.49964  Sterimol/B3: 3.84002
  Sterimol/B4: 11.6734  Sterimol/L: 17.7738 
 
 Surface and Volume Properties
  Accessible surface: 697.047  Positive charged surface: 401.928  Negative charged surface: 289.549  Volume: 403.625
  Hydrophobic surface: 611.446  Hydrophilic surface: 85.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.