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CHEMDIV-ZINC04924315

 MMsINC code: MMs00968557
Type: Neutral
Formula: C27H28N4O
SMILES:   O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)N1CC(N(CC1)c1cc(ccc1)C)C
InChI:   InChI=1/C27H28N4O/c1-20-9-8-12-23(17-20)30-16-15-29(18-21(30)2)27-28-25-14-7-6-13-24(25)26(32)31(27)19-22-10-4-3-5-11-22/h3-14,17,21H,15-16,18-19H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.548 g/mol  logS: -6.26031  SlogP: 5.11562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969606  Sterimol/B1: 3.14675  Sterimol/B2: 5.25073  Sterimol/B3: 6.06971
  Sterimol/B4: 7.18566  Sterimol/L: 17.8145 
 
 Surface and Volume Properties
  Accessible surface: 694.57  Positive charged surface: 436.224  Negative charged surface: 258.346  Volume: 424.75
  Hydrophobic surface: 626.16  Hydrophilic surface: 68.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.