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PUBCHEM-ZINC06382041

 MMsINC code: MMs03696639
Type: Neutral
Formula: C21H27ClN6
SMILES:   Clc1ccc(cc1)-c1nc2ncnc(NC(CCCN(CC)CC)C)c2nc1
InChI:   InChI=1/C21H27ClN6/c1-4-28(5-2)12-6-7-15(3)26-20-19-21(25-14-24-20)27-18(13-23-19)16-8-10-17(22)11-9-16/h8-11,13-15H,4-7,12H2,1-3H3,(H,24,25,26,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.942 g/mol  logS: -5.34425  SlogP: 4.6626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619707  Sterimol/B1: 2.25041  Sterimol/B2: 3.22268  Sterimol/B3: 4.77657
  Sterimol/B4: 9.53734  Sterimol/L: 20.6919 
 
 Surface and Volume Properties
  Accessible surface: 730.216  Positive charged surface: 482.901  Negative charged surface: 241.281  Volume: 393.5
  Hydrophobic surface: 554.427  Hydrophilic surface: 175.789
 
 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


MMs03696640
PUBCHEM-ZINC06382041