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CHEMDIV-ZINC04910825

 MMsINC code: MMs00964515
Type: Neutral
Formula: C26H25N3O
SMILES:   O=C(NCCc1ccc(cc1)C)c1cc(nc2c1cccc2)Nc1ccccc1C
InChI:   InChI=1/C26H25N3O/c1-18-11-13-20(14-12-18)15-16-27-26(30)22-17-25(28-23-9-5-3-7-19(23)2)29-24-10-6-4-8-21(22)24/h3-14,17H,15-16H2,1-2H3,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.506 g/mol  logS: -6.51489  SlogP: 5.56771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290709  Sterimol/B1: 3.54505  Sterimol/B2: 3.68603  Sterimol/B3: 5.32146
  Sterimol/B4: 7.75644  Sterimol/L: 21.3685 
 
 Surface and Volume Properties
  Accessible surface: 720.288  Positive charged surface: 432.032  Negative charged surface: 282.849  Volume: 403.25
  Hydrophobic surface: 658.781  Hydrophilic surface: 61.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.