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ASINEX-ZINC00886053

 MMsINC code: MMs00207990
Type: Neutral
Formula: C28H29FN6O4
SMILES:   Fc1ccc(cc1)C(N(Cc1occc1)C(=O)Cn1nc(nn1)-c1ccc(OC)cc1)C(=O)NC
1CCCC1
InChI:   InChI=1/C28H29FN6O4/c1-38-23-14-10-20(11-15-23)27-31-33-35(32-27)18-25(36)34(17-24-7-4-16-39-24)26(19-8-12-21(29)13-9-19)28(37)30-22-5-2-3-6-22/h4,7-16,22,26H,2-3,5-6,17-18H2,1H3,(H,30,37)/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=153.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.576 g/mol  logS: -6.74293  SlogP: 4.538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804846  Sterimol/B1: 4.78039  Sterimol/B2: 4.86372  Sterimol/B3: 5.1803
  Sterimol/B4: 8.90491  Sterimol/L: 22.3745 
 
 Surface and Volume Properties
  Accessible surface: 842.342  Positive charged surface: 512.145  Negative charged surface: 330.197  Volume: 488.75
  Hydrophobic surface: 737.609  Hydrophilic surface: 104.733
 
 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: 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.