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ASINEX-ZINC00921802

 MMsINC code: MMs00221550
Type: Neutral
Formula: C30H36N4O4
SMILES:   O(C)c1cc(N(C(C(=O)NC2CCCCC2)c2ccc(cc2)C(C)C)C(=O)c2nccnc2)cc
c1OC
InChI:   InChI=1/C30H36N4O4/c1-20(2)21-10-12-22(13-11-21)28(29(35)33-23-8-6-5-7-9-23)34(30(36)25-19-31-16-17-32-25)24-14-15-26(37-3)27(18-24)38-4/h10-20,23,28H,5-9H2,1-4H3,(H,33,35)/t28-/m0/s1

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Potential Energy
Epot(MMFF94)=270.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.642 g/mol  logS: -5.90225  SlogP: 5.5497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.637543  Sterimol/B1: 2.39625  Sterimol/B2: 6.29414  Sterimol/B3: 9.12266
  Sterimol/B4: 12.1093  Sterimol/L: 15.0479 
 
 Surface and Volume Properties
  Accessible surface: 829.819  Positive charged surface: 661.466  Negative charged surface: 168.354  Volume: 505.875
  Hydrophobic surface: 714.202  Hydrophilic surface: 115.617
 
 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.