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ENAMINE-ZINC04513446

 MMsINC code: MMs01544388
Type: Neutral
Formula: C21H28N4O5
SMILES:   o1cccc1C(=O)N1CCN(CC1)C(=O)CN1C(=O)C2(NC1=O)CCC(CC2)CC
InChI:   InChI=1/C21H28N4O5/c1-2-15-5-7-21(8-6-15)19(28)25(20(29)22-21)14-17(26)23-9-11-24(12-10-23)18(27)16-4-3-13-30-16/h3-4,13,15H,2,5-12,14H2,1H3,(H,22,29)/t15-,21-

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Potential Energy
Epot(MMFF94)=87.8374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.478 g/mol  logS: -4.33754  SlogP: 1.4548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059227  Sterimol/B1: 2.2571  Sterimol/B2: 2.91749  Sterimol/B3: 5.41345
  Sterimol/B4: 6.12153  Sterimol/L: 20.77 
 
 Surface and Volume Properties
  Accessible surface: 670.321  Positive charged surface: 460.365  Negative charged surface: 209.956  Volume: 384.5
  Hydrophobic surface: 507.511  Hydrophilic surface: 162.81
 
 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.