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ASINEX-ZINC00921719

 MMsINC code: MMs00221479
Type: Neutral
Formula: C27H27ClN4O4
SMILES:   Clc1ccc(cc1)C(N(C(=O)c1nccnc1)c1cc(ccc1)C(OC)=O)C(=O)NC1CCCC
C1
InChI:   InChI=1/C27H27ClN4O4/c1-36-27(35)19-6-5-9-22(16-19)32(26(34)23-17-29-14-15-30-23)24(18-10-12-20(28)13-11-18)25(33)31-21-7-3-2-4-8-21/h5-6,9-17,21,24H,2-4,7-8H2,1H3,(H,31,33)/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=183.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.99 g/mol  logS: -5.41315  SlogP: 4.8491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117068  Sterimol/B1: 3.88126  Sterimol/B2: 5.94681  Sterimol/B3: 6.51032
  Sterimol/B4: 6.87651  Sterimol/L: 18.9869 
 
 Surface and Volume Properties
  Accessible surface: 743.307  Positive charged surface: 506.809  Negative charged surface: 236.498  Volume: 467.25
  Hydrophobic surface: 649.24  Hydrophilic surface: 94.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.