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PUBCHEM-ZINC03734545

 MMsINC code: MMs03062986
Type: Neutral
Formula: C19H25ClN4
SMILES:   Clc1cc(-n2nc(c3CCNc23)C2N(CCCC2)CC)c(cc1)C
InChI:   InChI=1/C19H25ClN4/c1-3-23-11-5-4-6-16(23)18-15-9-10-21-19(15)24(22-18)17-12-14(20)8-7-13(17)2/h7-8,12,16,21H,3-6,9-11H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.89 g/mol  logS: -3.83087  SlogP: 4.44449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195326  Sterimol/B1: 2.35322  Sterimol/B2: 2.49394  Sterimol/B3: 6.26435
  Sterimol/B4: 8.48464  Sterimol/L: 15.3779 
 
 Surface and Volume Properties
  Accessible surface: 589.244  Positive charged surface: 393.378  Negative charged surface: 195.866  Volume: 339.125
  Hydrophobic surface: 527.984  Hydrophilic surface: 61.26
 
 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


MMs03062987
PUBCHEM-ZINC03734545