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PUBCHEM-ZINC06018619

 MMsINC code: MMs03494238
Type: Neutral
Formula: C17H21ClN4O2
SMILES:   Clc1nnc(N2CCN(CC2)Cc2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C17H21ClN4O2/c1-23-14-4-3-13(11-15(14)24-2)12-21-7-9-22(10-8-21)17-6-5-16(18)19-20-17/h3-6,11H,7-10,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.834 g/mol  logS: -3.31917  SlogP: 2.7358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133646  Sterimol/B1: 2.2753  Sterimol/B2: 3.79884  Sterimol/B3: 6.05325
  Sterimol/B4: 6.34369  Sterimol/L: 18.2059 
 
 Surface and Volume Properties
  Accessible surface: 606.723  Positive charged surface: 412.851  Negative charged surface: 193.872  Volume: 323
  Hydrophobic surface: 521.109  Hydrophilic surface: 85.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03494239
PUBCHEM-ZINC06018619