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CHEMBRIDGE-ZINC04809697

 MMsINC code: MMs00788247
Type: Neutral
Formula: C22H22ClN3O3
SMILES:   Clc1ccc(cc1)C1N(CCCO)C(=O)c2[nH]nc(c12)-c1cc(C)c(cc1O)C
InChI:   InChI=1/C22H22ClN3O3/c1-12-10-16(17(28)11-13(12)2)19-18-20(25-24-19)22(29)26(8-3-9-27)21(18)14-4-6-15(23)7-5-14/h4-7,10-11,21,27-28H,3,8-9H2,1-2H3,(H,24,25)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=104.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.889 g/mol  logS: -5.61887  SlogP: 4.07564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154777  Sterimol/B1: 2.37631  Sterimol/B2: 4.96308  Sterimol/B3: 7.15019
  Sterimol/B4: 7.25219  Sterimol/L: 16.434 
 
 Surface and Volume Properties
  Accessible surface: 648.841  Positive charged surface: 384.04  Negative charged surface: 264.801  Volume: 380.875
  Hydrophobic surface: 450.683  Hydrophilic surface: 198.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.