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PUBCHEM-ZINC05455426

 MMsINC code: MMs03274413
Type: Neutral
Formula: C18H26ClN3
SMILES:   Clc1cc2nccc(NC(CCCCNC(C)C)C)c2cc1
InChI:   InChI=1/C18H26ClN3/c1-13(2)20-10-5-4-6-14(3)22-17-9-11-21-18-12-15(19)7-8-16(17)18/h7-9,11-14,20H,4-6,10H2,1-3H3,(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.88 g/mol  logS: -3.85805  SlogP: 4.8569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874419  Sterimol/B1: 2.85856  Sterimol/B2: 5.10615  Sterimol/B3: 6.19937
  Sterimol/B4: 6.19964  Sterimol/L: 16.5072 
 
 Surface and Volume Properties
  Accessible surface: 618.964  Positive charged surface: 403.338  Negative charged surface: 211.115  Volume: 333
  Hydrophobic surface: 519.304  Hydrophilic surface: 99.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03274414
PUBCHEM-ZINC05455426