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ASINEX-ZINC00921376

 MMsINC code: MMs00221308
Type: Neutral
Formula: C28H32N4O3
SMILES:   O(CC)c1ccc(cc1)C(N(C(=O)c1nccnc1)c1cc(ccc1)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C28H32N4O3/c1-3-35-24-14-12-21(13-15-24)26(27(33)31-22-9-5-4-6-10-22)32(23-11-7-8-20(2)18-23)28(34)25-19-29-16-17-30-25/h7-8,11-19,22,26H,3-6,9-10H2,1-2H3,(H,31,33)/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=242.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.589 g/mol  logS: -5.14864  SlogP: 5.11622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314287  Sterimol/B1: 2.13567  Sterimol/B2: 6.09591  Sterimol/B3: 6.11396
  Sterimol/B4: 10.9592  Sterimol/L: 17.0685 
 
 Surface and Volume Properties
  Accessible surface: 763.836  Positive charged surface: 546.071  Negative charged surface: 217.765  Volume: 463.625
  Hydrophobic surface: 676.455  Hydrophilic surface: 87.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.