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ENAMINE-ZINC06786840

 MMsINC code: MMs01696832
Type: Neutral
Formula: C21H27N7O2
SMILES:   O=C(Nc1ccc(-n2nnnc2)cc1)CCNC(=O)NC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H27N7O2/c29-19(24-17-1-3-18(4-2-17)28-13-23-26-27-28)5-6-22-20(30)25-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,13-16H,5-12H2,(H,24,29)(H2,22,25,30)/t14-,15+,16-,21-

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Potential Energy
Epot(MMFF94)=65.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.494 g/mol  logS: -3.97761  SlogP: 2.2589  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0271929  Sterimol/B1: 3.05796  Sterimol/B2: 4.02097  Sterimol/B3: 4.48225
  Sterimol/B4: 4.64165  Sterimol/L: 22.2183 
 
 Surface and Volume Properties
  Accessible surface: 684.177  Positive charged surface: 456.568  Negative charged surface: 193.441  Volume: 379.75
  Hydrophobic surface: 542.105  Hydrophilic surface: 142.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.