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ASINEX-ZINC00921864

 MMsINC code: MMs00221605
Type: Neutral
Formula: C30H34N4O4
SMILES:   O1c2cc(ccc2OC1)CN(C(C(=O)NC1CCCCC1)c1ccc(cc1)C(C)C)C(=O)c1nc
cnc1
InChI:   InChI=1/C30H34N4O4/c1-20(2)22-9-11-23(12-10-22)28(29(35)33-24-6-4-3-5-7-24)34(30(36)25-17-31-14-15-32-25)18-21-8-13-26-27(16-21)38-19-37-26/h8-17,20,24,28H,3-7,18-19H2,1-2H3,(H,33,35)/t28-/m0/s1

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Potential Energy
Epot(MMFF94)=220.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.626 g/mol  logS: -5.70063  SlogP: 5.5232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.414236  Sterimol/B1: 2.912  Sterimol/B2: 3.82187  Sterimol/B3: 7.85348
  Sterimol/B4: 9.32862  Sterimol/L: 15.132 
 
 Surface and Volume Properties
  Accessible surface: 748.867  Positive charged surface: 563.138  Negative charged surface: 185.73  Volume: 495.75
  Hydrophobic surface: 602.136  Hydrophilic surface: 146.731
 
 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.