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ASINEX-ZINC00931336

 MMsINC code: MMs00224835
Type: Neutral
Formula: C30H36N4O4
SMILES:   O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1cn(nc1C)C)c1ccc(cc1)CC)c
ccc2
InChI:   InChI=1/C30H36N4O4/c1-4-21-14-16-23(17-15-21)34(30(36)27-19-37-25-12-8-9-13-26(25)38-27)28(24-18-33(3)32-20(24)2)29(35)31-22-10-6-5-7-11-22/h8-9,12-18,22,27-28H,4-7,10-11,19H2,1-3H3,(H,31,35)/t27-,28-/m0/s1

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Potential Energy
Epot(MMFF94)=211.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.642 g/mol  logS: -6.56911  SlogP: 5.10879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312711  Sterimol/B1: 2.23313  Sterimol/B2: 2.69738  Sterimol/B3: 9.40317
  Sterimol/B4: 12.1066  Sterimol/L: 16.8758 
 
 Surface and Volume Properties
  Accessible surface: 829.898  Positive charged surface: 565.065  Negative charged surface: 264.834  Volume: 501.125
  Hydrophobic surface: 730.621  Hydrophilic surface: 99.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.