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ASINEX-ZINC00921394

 MMsINC code: MMs00221322
Type: Neutral
Formula: C29H34N4O4
SMILES:   O(C)c1ccccc1CN(C(C(=O)NC1CCCCC1)c1ccc(OCC)cc1)C(=O)c1nccnc1
InChI:   InChI=1/C29H34N4O4/c1-3-37-24-15-13-21(14-16-24)27(28(34)32-23-10-5-4-6-11-23)33(29(35)25-19-30-17-18-31-25)20-22-9-7-8-12-26(22)36-2/h7-9,12-19,23,27H,3-6,10-11,20H2,1-2H3,(H,32,34)/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=220.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.615 g/mol  logS: -4.66914  SlogP: 5.0784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195929  Sterimol/B1: 3.40413  Sterimol/B2: 3.97954  Sterimol/B3: 6.38281
  Sterimol/B4: 9.69905  Sterimol/L: 16.6257 
 
 Surface and Volume Properties
  Accessible surface: 762.489  Positive charged surface: 578.075  Negative charged surface: 184.414  Volume: 488
  Hydrophobic surface: 674.905  Hydrophilic surface: 87.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.