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CHEMDIV-ZINC02974738

 MMsINC code: MMs00900243
Type: Neutral
Formula: C23H23ClN4O2
SMILES:   Clc1cc(-n2cc(c3c2ncnc3NCCOCCO)-c2ccccc2)ccc1C
InChI:   InChI=1/C23H23ClN4O2/c1-16-7-8-18(13-20(16)24)28-14-19(17-5-3-2-4-6-17)21-22(26-15-27-23(21)28)25-9-11-30-12-10-29/h2-8,13-15,29H,9-12H2,1H3,(H,25,26,27)

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Potential Energy
Epot(MMFF94)=111.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.916 g/mol  logS: -6.90153  SlogP: 4.47012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663253  Sterimol/B1: 4.10966  Sterimol/B2: 4.4968  Sterimol/B3: 5.51216
  Sterimol/B4: 6.05283  Sterimol/L: 18.705 
 
 Surface and Volume Properties
  Accessible surface: 691.244  Positive charged surface: 440.83  Negative charged surface: 245.24  Volume: 400.5
  Hydrophobic surface: 563.556  Hydrophilic surface: 127.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.