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ENAMINE-ZINC06933426

 MMsINC code: MMs01712871
Type: Neutral
Formula: C21H23N5O2
SMILES:   o1cccc1\C=C(\n1nnnc1-c1ccccc1)/C(=O)NC1CCCCCC1
InChI:   InChI=1/C21H23N5O2/c27-21(22-17-11-6-1-2-7-12-17)19(15-18-13-8-14-28-18)26-20(23-24-25-26)16-9-4-3-5-10-16/h3-5,8-10,13-15,17H,1-2,6-7,11-12H2,(H,22,27)/b19-15-

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Potential Energy
Epot(MMFF94)=91.6545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.448 g/mol  logS: -6.1649  SlogP: 3.7702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122356  Sterimol/B1: 2.18207  Sterimol/B2: 2.83349  Sterimol/B3: 6.5049
  Sterimol/B4: 8.1012  Sterimol/L: 15.7365 
 
 Surface and Volume Properties
  Accessible surface: 630.362  Positive charged surface: 358.861  Negative charged surface: 240.761  Volume: 364.875
  Hydrophobic surface: 569.881  Hydrophilic surface: 60.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.