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CHEMDIV-ZINC02207345

 MMsINC code: MMs00871782
Type: Neutral
Formula: C19H20ClN5O
SMILES:   Clc1ccc(cc1)C1Nc2n(nc(n2)N)C(C1)c1ccccc1OCC
InChI:   InChI=1/C19H20ClN5O/c1-2-26-17-6-4-3-5-14(17)16-11-15(12-7-9-13(20)10-8-12)22-19-23-18(21)24-25(16)19/h3-10,15-16H,2,11H2,1H3,(H3,21,22,23,24)/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=70.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.856 g/mol  logS: -5.5965  SlogP: 4.2497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.349817  Sterimol/B1: 2.31858  Sterimol/B2: 3.77734  Sterimol/B3: 5.35876
  Sterimol/B4: 9.79978  Sterimol/L: 13.4856 
 
 Surface and Volume Properties
  Accessible surface: 604.975  Positive charged surface: 363.634  Negative charged surface: 241.341  Volume: 339.625
  Hydrophobic surface: 437.468  Hydrophilic surface: 167.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.