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ASINEX-ZINC04240764

 MMsINC code: MMs00321270
Type: Neutral
Formula: C25H25FN2O3
SMILES:   Fc1ccccc1CN(C(C(=O)NC1CCCC1)c1ccccc1)C(=O)c1occc1
InChI:   InChI=1/C25H25FN2O3/c26-21-14-7-4-11-19(21)17-28(25(30)22-15-8-16-31-22)23(18-9-2-1-3-10-18)24(29)27-20-12-5-6-13-20/h1-4,7-11,14-16,20,23H,5-6,12-13,17H2,(H,27,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.484 g/mol  logS: -6.13586  SlogP: 5.2231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336634  Sterimol/B1: 2.42475  Sterimol/B2: 2.98928  Sterimol/B3: 7.76414
  Sterimol/B4: 9.5377  Sterimol/L: 13.8674 
 
 Surface and Volume Properties
  Accessible surface: 671.094  Positive charged surface: 403.81  Negative charged surface: 267.284  Volume: 399
  Hydrophobic surface: 636.816  Hydrophilic surface: 34.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.