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ASINEX-ZINC04198957

 MMsINC code: MMs00317423
Type: Neutral
Formula: C19H18ClN3O4
SMILES:   Clc1cc(N2C(=O)C(N3CCN(CC3)C(=O)c3occc3)CC2=O)ccc1
InChI:   InChI=1/C19H18ClN3O4/c20-13-3-1-4-14(11-13)23-17(24)12-15(18(23)25)21-6-8-22(9-7-21)19(26)16-5-2-10-27-16/h1-5,10-11,15H,6-9,12H2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=113.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.823 g/mol  logS: -4.26612  SlogP: 2.0229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123638  Sterimol/B1: 2.40058  Sterimol/B2: 3.28359  Sterimol/B3: 5.8417
  Sterimol/B4: 6.93418  Sterimol/L: 16.3078 
 
 Surface and Volume Properties
  Accessible surface: 608.682  Positive charged surface: 323.237  Negative charged surface: 285.446  Volume: 340.625
  Hydrophobic surface: 508.594  Hydrophilic surface: 100.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.