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PUBCHEM-ZINC01999154

 MMsINC code: MMs02841630
Type: Neutral
Formula: C13H18N2
SMILES:   [nH]1cc(c2c1cccc2)CCNCCC
InChI:   InChI=1/C13H18N2/c1-2-8-14-9-7-11-10-15-13-6-4-3-5-12(11)13/h3-6,10,14-15H,2,7-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -2.00573  SlogP: 2.70997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543822  Sterimol/B1: 2.27425  Sterimol/B2: 4.11385  Sterimol/B3: 4.11536
  Sterimol/B4: 5.22261  Sterimol/L: 15.1158 
 
 Surface and Volume Properties
  Accessible surface: 468.034  Positive charged surface: 325.707  Negative charged surface: 137.484  Volume: 224.625
  Hydrophobic surface: 379.619  Hydrophilic surface: 88.415
 
 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


MMs02841631
PUBCHEM-ZINC01999154