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PUBCHEM-ZINC05158057

 MMsINC code: MMs03214384
Type: Neutral
Formula: C13H21N3
SMILES:   N(Cc1ccccc1C=C)(CCN)CCN
InChI:   InChI=1/C13H21N3/c1-2-12-5-3-4-6-13(12)11-16(9-7-14)10-8-15/h2-6H,1,7-11,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.332 g/mol  logS: -1.73574  SlogP: 1.3154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221777  Sterimol/B1: 2.20349  Sterimol/B2: 2.32737  Sterimol/B3: 5.09524
  Sterimol/B4: 8.47289  Sterimol/L: 12.4147 
 
 Surface and Volume Properties
  Accessible surface: 468.591  Positive charged surface: 333.952  Negative charged surface: 134.639  Volume: 245.125
  Hydrophobic surface: 293.121  Hydrophilic surface: 175.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03214385
PUBCHEM-ZINC05158057