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PUBCHEM-ZINC06160095

 MMsINC code: MMs03571225
Type: Neutral
Formula: C19H29N3
SMILES:   [nH]1ncc(CNCC(CCCC)CC)c1-c1ccc(cc1)C
InChI:   InChI=1/C19H29N3/c1-4-6-7-16(5-2)12-20-13-18-14-21-22-19(18)17-10-8-15(3)9-11-17/h8-11,14,16,20H,4-7,12-13H2,1-3H3,(H,21,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.462 g/mol  logS: -5.22215  SlogP: 4.95752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13164  Sterimol/B1: 2.53768  Sterimol/B2: 2.98144  Sterimol/B3: 5.57875
  Sterimol/B4: 9.02317  Sterimol/L: 13.5039 
 
 Surface and Volume Properties
  Accessible surface: 610.544  Positive charged surface: 437.137  Negative charged surface: 173.407  Volume: 335.25
  Hydrophobic surface: 495.239  Hydrophilic surface: 115.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03571226
PUBCHEM-ZINC06160095