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CHEMDIV-ZINC06806695

 MMsINC code: MMs01034146
Type: Neutral
Formula: C28H25N3O
SMILES:   O=C(N1CCC(CC1)(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2)c1ccccc
1
InChI:   InChI=1/C28H25N3O/c32-27(20-8-2-1-3-9-20)31-16-14-28(15-17-31,23-18-29-25-12-6-4-10-21(23)25)24-19-30-26-13-7-5-11-22(24)26/h1-13,18-19,29-30H,14-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.528 g/mol  logS: -5.90359  SlogP: 5.8715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221654  Sterimol/B1: 3.81366  Sterimol/B2: 5.34343  Sterimol/B3: 5.51334
  Sterimol/B4: 7.01286  Sterimol/L: 15.0371 
 
 Surface and Volume Properties
  Accessible surface: 669.06  Positive charged surface: 387.318  Negative charged surface: 277.135  Volume: 412.625
  Hydrophobic surface: 565.267  Hydrophilic surface: 103.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.