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ASINEX-ZINC01343440

 MMsINC code: MMs00240935
Type: Neutral
Formula: C17H22ClN3O3
SMILES:   Clc1ccccc1NC(=O)N1CCCC1C(=O)NCC1OCCC1
InChI:   InChI=1/C17H22ClN3O3/c18-13-6-1-2-7-14(13)20-17(23)21-9-3-8-15(21)16(22)19-11-12-5-4-10-24-12/h1-2,6-7,12,15H,3-5,8-11H2,(H,19,22)(H,20,23)/t12-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=83.3337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.834 g/mol  logS: -3.47646  SlogP: 2.6315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541398  Sterimol/B1: 2.66317  Sterimol/B2: 2.80401  Sterimol/B3: 4.21766
  Sterimol/B4: 9.60631  Sterimol/L: 16.8699 
 
 Surface and Volume Properties
  Accessible surface: 615.17  Positive charged surface: 416.328  Negative charged surface: 198.842  Volume: 325.75
  Hydrophobic surface: 555.836  Hydrophilic surface: 59.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.