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CHEMDIV-ZINC01447715

 MMsINC code: MMs00865959
Type: Neutral
Formula: C23H21ClN4O
SMILES:   Clc1cc(-n2cc(c3c2ncnc3NCC2OCCC2)-c2ccccc2)ccc1
InChI:   InChI=1/C23H21ClN4O/c24-17-8-4-9-18(12-17)28-14-20(16-6-2-1-3-7-16)21-22(26-15-27-23(21)28)25-13-19-10-5-11-29-19/h1-4,6-9,12,14-15,19H,5,10-11,13H2,(H,25,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.901 g/mol  logS: -7.49598  SlogP: 5.3318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548929  Sterimol/B1: 2.24968  Sterimol/B2: 3.24391  Sterimol/B3: 4.21361
  Sterimol/B4: 9.66828  Sterimol/L: 18.3271 
 
 Surface and Volume Properties
  Accessible surface: 668.683  Positive charged surface: 412.057  Negative charged surface: 252.005  Volume: 385.125
  Hydrophobic surface: 596.097  Hydrophilic surface: 72.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.