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PUBCHEM-ZINC03695241

 MMsINC code: MMs03045636
Type: Neutral
Formula: C21H29ClN4
SMILES:   Clc1cc(C)c(-n2nc(c3CCCCNc23)C2N(CCCC2)CC)cc1
InChI:   InChI=1/C21H29ClN4/c1-3-25-13-7-5-9-19(25)20-17-8-4-6-12-23-21(17)26(24-20)18-11-10-16(22)14-15(18)2/h10-11,14,19,23H,3-9,12-13H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.944 g/mol  logS: -4.23441  SlogP: 5.22469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20152  Sterimol/B1: 2.50914  Sterimol/B2: 3.59341  Sterimol/B3: 6.59952
  Sterimol/B4: 8.66035  Sterimol/L: 15.3736 
 
 Surface and Volume Properties
  Accessible surface: 616.337  Positive charged surface: 416.293  Negative charged surface: 200.044  Volume: 376.375
  Hydrophobic surface: 569.945  Hydrophilic surface: 46.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03045637
PUBCHEM-ZINC03695241