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PUBCHEM-ZINC02037323

 MMsINC code: MMs02861853
Type: Neutral
Formula: C14H18N2
SMILES:   [nH]1cc(c2c1cccc2)CC1CCCNC1
InChI:   InChI=1/C14H18N2/c1-2-6-14-13(5-1)12(10-16-14)8-11-4-3-7-15-9-11/h1-2,5-6,10-11,15-16H,3-4,7-9H2/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8811 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: 0.105404  Sterimol/B1: 2.50598  Sterimol/B2: 2.85268  Sterimol/B3: 3.95346
  Sterimol/B4: 6.70911  Sterimol/L: 12.7959 
 
 Surface and Volume Properties
  Accessible surface: 433.168  Positive charged surface: 305.68  Negative charged surface: 124.692  Volume: 228.5
  Hydrophobic surface: 358.984  Hydrophilic surface: 74.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs02861854
PUBCHEM-ZINC02037323