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PUBCHEM-ZINC06382104

 MMsINC code: MMs03696719
Type: Neutral
Formula: C20H27ClN6
SMILES:   Clc1ccc(Nc2ncnc3n(cnc23)C(CCCN(CC)CC)C)cc1
InChI:   InChI=1/C20H27ClN6/c1-4-26(5-2)12-6-7-15(3)27-14-24-18-19(22-13-23-20(18)27)25-17-10-8-16(21)9-11-17/h8-11,13-15H,4-7,12H2,1-3H3,(H,22,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.931 g/mol  logS: -5.31488  SlogP: 5.0018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492099  Sterimol/B1: 2.33356  Sterimol/B2: 4.17809  Sterimol/B3: 4.30167
  Sterimol/B4: 7.74622  Sterimol/L: 21.9929 
 
 Surface and Volume Properties
  Accessible surface: 704.842  Positive charged surface: 473.838  Negative charged surface: 231.004  Volume: 383.125
  Hydrophobic surface: 546.889  Hydrophilic surface: 157.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs03696720
PUBCHEM-ZINC06382104