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CHEMDIV-ZINC04911380

 MMsINC code: MMs00964811
Type: Neutral
Formula: C26H25N3O
SMILES:   O=C(NCCc1ccccc1)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C26H25N3O/c1-18-14-19(2)16-21(15-18)28-25-17-23(22-10-6-7-11-24(22)29-25)26(30)27-13-12-20-8-4-3-5-9-20/h3-11,14-17H,12-13H2,1-2H3,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.506 g/mol  logS: -6.82834  SlogP: 5.56771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036042  Sterimol/B1: 2.25603  Sterimol/B2: 4.91163  Sterimol/B3: 6.42675
  Sterimol/B4: 6.62162  Sterimol/L: 20.5279 
 
 Surface and Volume Properties
  Accessible surface: 724.564  Positive charged surface: 429.092  Negative charged surface: 290.887  Volume: 402.375
  Hydrophobic surface: 655.123  Hydrophilic surface: 69.441
 
 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.