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PUBCHEM-ZINC03706311

 MMsINC code: MMs03051697
Type: Neutral
Formula: C18H23ClN4
SMILES:   Clc1cc(-n2nc(c3CCNc23)C2N(CCCC2)C)ccc1C
InChI:   InChI=1/C18H23ClN4/c1-12-6-7-13(11-15(12)19)23-18-14(8-9-20-18)17(21-23)16-5-3-4-10-22(16)2/h6-7,11,16,20H,3-5,8-10H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.863 g/mol  logS: -3.50366  SlogP: 4.05439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101587  Sterimol/B1: 2.70074  Sterimol/B2: 3.92049  Sterimol/B3: 4.33505
  Sterimol/B4: 7.97768  Sterimol/L: 15.7477 
 
 Surface and Volume Properties
  Accessible surface: 583.298  Positive charged surface: 395.636  Negative charged surface: 187.662  Volume: 321.25
  Hydrophobic surface: 541.399  Hydrophilic surface: 41.899
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03051698
PUBCHEM-ZINC03706311