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PUBCHEM-ZINC06399541

 MMsINC code: MMs03707266
Type: Neutral
Formula: C20H25ClN6O2
SMILES:   Clc1cnn(C(C(=O)Nc2nc3c(n2CCN2CCOCC2)cccc3)C)c1C
InChI:   InChI=1/C20H25ClN6O2/c1-14-16(21)13-22-27(14)15(2)19(28)24-20-23-17-5-3-4-6-18(17)26(20)8-7-25-9-11-29-12-10-25/h3-6,13,15H,7-12H2,1-2H3,(H,23,24,28)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=87.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.913 g/mol  logS: -4.19107  SlogP: 3.08842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812083  Sterimol/B1: 2.05831  Sterimol/B2: 4.44413  Sterimol/B3: 5.55605
  Sterimol/B4: 9.59048  Sterimol/L: 17.7453 
 
 Surface and Volume Properties
  Accessible surface: 687.455  Positive charged surface: 458.795  Negative charged surface: 228.66  Volume: 390.5
  Hydrophobic surface: 588.243  Hydrophilic surface: 99.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03707267
PUBCHEM-ZINC06399541