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PUBCHEM-ZINC05453991

 MMsINC code: MMs03273723
Type: Neutral
Formula: C18H26ClN3
SMILES:   Clc1cc2nccc(NC(CCCNCC(C)C)C)c2cc1
InChI:   InChI=1/C18H26ClN3/c1-13(2)12-20-9-4-5-14(3)22-17-8-10-21-18-11-15(19)6-7-16(17)18/h6-8,10-11,13-14,20H,4-5,9,12H2,1-3H3,(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.88 g/mol  logS: -3.73261  SlogP: 4.7144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916275  Sterimol/B1: 3.35575  Sterimol/B2: 4.8269  Sterimol/B3: 5.33769
  Sterimol/B4: 7.05648  Sterimol/L: 16.6359 
 
 Surface and Volume Properties
  Accessible surface: 620.791  Positive charged surface: 409.592  Negative charged surface: 206.638  Volume: 331.125
  Hydrophobic surface: 522.724  Hydrophilic surface: 98.067
 
 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


MMs03273724
PUBCHEM-ZINC05453991