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PUBCHEM-ZINC02042649

 MMsINC code: MMs02863674
Type: Neutral
Formula: C18H26ClN3
SMILES:   Clc1cc2nc(NC(CCCN(CC)CC)C)ccc2cc1
InChI:   InChI=1/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)20-18-11-9-15-8-10-16(19)13-17(15)21-18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.88 g/mol  logS: -4.09849  SlogP: 4.8106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11787  Sterimol/B1: 2.03937  Sterimol/B2: 4.43484  Sterimol/B3: 6.42526
  Sterimol/B4: 6.79437  Sterimol/L: 16.2391 
 
 Surface and Volume Properties
  Accessible surface: 622.665  Positive charged surface: 393.737  Negative charged surface: 223.641  Volume: 335
  Hydrophobic surface: 518.885  Hydrophilic surface: 103.78
 
 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


MMs02863675
PUBCHEM-ZINC02042649