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PUBCHEM-ZINC02010882

 MMsINC code: MMs02849034
Type: Neutral
Formula: C13H18N2
SMILES:   [nH]1cc(c2c1cccc2)CCCCCN
InChI:   InChI=1/C13H18N2/c14-9-5-1-2-6-11-10-15-13-8-4-3-7-12(11)13/h3-4,7-8,10,15H,1-2,5-6,9,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -2.31993  SlogP: 2.83937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566957  Sterimol/B1: 2.5473  Sterimol/B2: 3.15503  Sterimol/B3: 3.19179
  Sterimol/B4: 6.73546  Sterimol/L: 14.906 
 
 Surface and Volume Properties
  Accessible surface: 463.175  Positive charged surface: 326.316  Negative charged surface: 132.139  Volume: 224
  Hydrophobic surface: 349.122  Hydrophilic surface: 114.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02849035
PUBCHEM-ZINC02010882