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CHEMDIV-ZINC04911007

 MMsINC code: MMs00964605
Type: Neutral
Formula: C26H25N3O
SMILES:   O=C(NCCc1ccccc1)c1cc(nc2c1cccc2)Nc1cc(ccc1C)C
InChI:   InChI=1/C26H25N3O/c1-18-12-13-19(2)24(16-18)29-25-17-22(21-10-6-7-11-23(21)28-25)26(30)27-15-14-20-8-4-3-5-9-20/h3-13,16-17H,14-15H2,1-2H3,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.633 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: 0.0346495  Sterimol/B1: 2.56682  Sterimol/B2: 4.6103  Sterimol/B3: 6.55342
  Sterimol/B4: 6.57823  Sterimol/L: 20.4668 
 
 Surface and Volume Properties
  Accessible surface: 714.133  Positive charged surface: 421.608  Negative charged surface: 287.939  Volume: 403.875
  Hydrophobic surface: 654.278  Hydrophilic surface: 59.855
 
 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.