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COMGENEX-ZINC06677692

 MMsINC code: MMs01180195
Type: Neutral
Formula: C27H26N4O
SMILES:   O=C(N(Cc1cccnc1)Cc1nc([nH]c1)-c1ccccc1)C1CCc2c(C1)cccc2
InChI:   InChI=1/C27H26N4O/c32-27(24-13-12-21-8-4-5-11-23(21)15-24)31(18-20-7-6-14-28-16-20)19-25-17-29-26(30-25)22-9-2-1-3-10-22/h1-11,14,16-17,24H,12-13,15,18-19H2,(H,29,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.532 g/mol  logS: -5.66252  SlogP: 5.33834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502645  Sterimol/B1: 3.44809  Sterimol/B2: 3.65775  Sterimol/B3: 4.46773
  Sterimol/B4: 10.4229  Sterimol/L: 18.0893 
 
 Surface and Volume Properties
  Accessible surface: 705.534  Positive charged surface: 442.641  Negative charged surface: 262.892  Volume: 421.875
  Hydrophobic surface: 619.858  Hydrophilic surface: 85.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.