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PUBCHEM-ZINC02002732

 MMsINC code: MMs02844531
Type: Neutral
Formula: C14H18N2
SMILES:   [nH]1cc(c2c1cccc2)CCNCC1CC1
InChI:   InChI=1/C14H18N2/c1-2-4-14-13(3-1)12(10-16-14)7-8-15-9-11-5-6-11/h1-4,10-11,15-16H,5-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.312 g/mol  logS: -2.10546  SlogP: 2.70997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482257  Sterimol/B1: 2.54544  Sterimol/B2: 3.11505  Sterimol/B3: 3.53901
  Sterimol/B4: 6.85658  Sterimol/L: 15.2706 
 
 Surface and Volume Properties
  Accessible surface: 484.44  Positive charged surface: 322.565  Negative charged surface: 157.156  Volume: 235
  Hydrophobic surface: 372.282  Hydrophilic surface: 112.158
 
 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


MMs02844532
PUBCHEM-ZINC02002732