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CHEMDIV-ZINC03053693

 MMsINC code: MMs00908628
Type: Neutral
Formula: C28H30N4O
SMILES:   O=C(NCCCN(C)c1ccccc1)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC
InChI:   InChI=1/C28H30N4O/c1-3-21-14-16-22(17-15-21)30-27-20-25(24-12-7-8-13-26(24)31-27)28(33)29-18-9-19-32(2)23-10-5-4-6-11-23/h4-8,10-17,20H,3,9,18-19H2,1-2H3,(H,29,33)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.575 g/mol  logS: -6.96379  SlogP: 5.79707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474723  Sterimol/B1: 2.40088  Sterimol/B2: 3.52448  Sterimol/B3: 5.88351
  Sterimol/B4: 10.9576  Sterimol/L: 21.296 
 
 Surface and Volume Properties
  Accessible surface: 793.676  Positive charged surface: 516.829  Negative charged surface: 271.6  Volume: 451
  Hydrophobic surface: 692.462  Hydrophilic surface: 101.214
 
 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.