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COMGENEX-ZINC06695926

 MMsINC code: MMs01187649
Type: Neutral
Formula: C23H32N4O
SMILES:   O=C(NC(C)C)CCN(C1CCCCC1)c1nc(nc2c1cccc2)C1CC1
InChI:   InChI=1/C23H32N4O/c1-16(2)24-21(28)14-15-27(18-8-4-3-5-9-18)23-19-10-6-7-11-20(19)25-22(26-23)17-12-13-17/h6-7,10-11,16-18H,3-5,8-9,12-15H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.536 g/mol  logS: -4.84693  SlogP: 4.561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888879  Sterimol/B1: 3.75688  Sterimol/B2: 4.6246  Sterimol/B3: 6.02655
  Sterimol/B4: 7.61288  Sterimol/L: 17.6851 
 
 Surface and Volume Properties
  Accessible surface: 684.288  Positive charged surface: 470.954  Negative charged surface: 209.147  Volume: 393.625
  Hydrophobic surface: 542.362  Hydrophilic surface: 141.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.