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CHEMDIV-ZINC04910958

 MMsINC code: MMs00964581
Type: Neutral
Formula: C26H25N3O
SMILES:   O=C(NC(C)c1ccccc1)c1cc(nc2c1cccc2)Nc1cc(ccc1C)C
InChI:   InChI=1/C26H25N3O/c1-17-13-14-18(2)24(15-17)29-25-16-22(21-11-7-8-12-23(21)28-25)26(30)27-19(3)20-9-5-4-6-10-20/h4-16,19H,1-3H3,(H,27,30)(H,28,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.506 g/mol  logS: -6.78063  SlogP: 6.18174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516969  Sterimol/B1: 2.52743  Sterimol/B2: 5.09253  Sterimol/B3: 6.31109
  Sterimol/B4: 6.99887  Sterimol/L: 17.685 
 
 Surface and Volume Properties
  Accessible surface: 697.325  Positive charged surface: 399.604  Negative charged surface: 291.875  Volume: 401.75
  Hydrophobic surface: 625.27  Hydrophilic surface: 72.055
 
 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.