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COMGENEX-ZINC06688346

 MMsINC code: MMs01183291
Type: Neutral
Formula: C28H33N3O
SMILES:   O=C(N(Cc1n(c2c(c1)cccc2)C)CCc1c2c([nH]c1)cccc2)C1CCCCCC1
InChI:   InChI=1/C28H33N3O/c1-30-24(18-22-12-6-9-15-27(22)30)20-31(28(32)21-10-4-2-3-5-11-21)17-16-23-19-29-26-14-8-7-13-25(23)26/h6-9,12-15,18-19,21,29H,2-5,10-11,16-17,20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.592 g/mol  logS: -6.25086  SlogP: 6.82687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111301  Sterimol/B1: 3.15796  Sterimol/B2: 4.71703  Sterimol/B3: 5.23197
  Sterimol/B4: 7.35861  Sterimol/L: 17.5226 
 
 Surface and Volume Properties
  Accessible surface: 679.858  Positive charged surface: 436.778  Negative charged surface: 235.873  Volume: 441.5
  Hydrophobic surface: 607.448  Hydrophilic surface: 72.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.