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PUBCHEM-ZINC06601260

 MMsINC code: MMs03816281
Type: Neutral
Formula: C28H36N4O3
SMILES:   O(CC)c1ccc(cc1)C(N(C(=O)CCn1nc(cc1)C)c1ccc(cc1)C)C(=O)NC(C)(
C)C
InChI:   InChI=1/C28H36N4O3/c1-7-35-24-14-10-22(11-15-24)26(27(34)29-28(4,5)6)32(23-12-8-20(2)9-13-23)25(33)17-19-31-18-16-21(3)30-31/h8-16,18,26H,7,17,19H2,1-6H3,(H,29,34)/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=145.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.621 g/mol  logS: -5.57429  SlogP: 5.33984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119795  Sterimol/B1: 3.20586  Sterimol/B2: 3.8417  Sterimol/B3: 5.02287
  Sterimol/B4: 11.2244  Sterimol/L: 18.8146 
 
 Surface and Volume Properties
  Accessible surface: 821.33  Positive charged surface: 564.352  Negative charged surface: 256.978  Volume: 486.5
  Hydrophobic surface: 675.991  Hydrophilic surface: 145.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.