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PUBCHEM-ZINC01447563

 MMsINC code: MMs02806573
Type: Neutral
Formula: C23H23ClN4O2
SMILES:   Clc1cc(-n2cc(c3c2ncnc3NCC(OC)OC)-c2ccccc2)ccc1C
InChI:   InChI=1/C23H23ClN4O2/c1-15-9-10-17(11-19(15)24)28-13-18(16-7-5-4-6-8-16)21-22(26-14-27-23(21)28)25-12-20(29-2)30-3/h4-11,13-14,20H,12H2,1-3H3,(H,25,26,27)

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Potential Energy
Epot(MMFF94)=120.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.916 g/mol  logS: -7.12744  SlogP: 5.08012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532148  Sterimol/B1: 3.79452  Sterimol/B2: 4.14843  Sterimol/B3: 5.81519
  Sterimol/B4: 5.88274  Sterimol/L: 18.1687 
 
 Surface and Volume Properties
  Accessible surface: 682.794  Positive charged surface: 449.359  Negative charged surface: 228.591  Volume: 402.25
  Hydrophobic surface: 601.429  Hydrophilic surface: 81.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.