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PUBCHEM-ZINC02016860

 MMsINC code: MMs02852753
Type: Neutral
Formula: C14H18N2
SMILES:   [nH]1cc(c2c1cccc2)C1NC(CC1)(C)C
InChI:   InChI=1/C14H18N2/c1-14(2)8-7-13(16-14)11-9-15-12-6-4-3-5-10(11)12/h3-6,9,13,15-16H,7-8H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.312 g/mol  logS: -2.62208  SlogP: 3.4665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076743  Sterimol/B1: 2.30808  Sterimol/B2: 3.25354  Sterimol/B3: 4.69798
  Sterimol/B4: 5.20948  Sterimol/L: 13.6462 
 
 Surface and Volume Properties
  Accessible surface: 438.92  Positive charged surface: 278.164  Negative charged surface: 156.165  Volume: 229.625
  Hydrophobic surface: 345.618  Hydrophilic surface: 93.302
 
 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


MMs02852754
PUBCHEM-ZINC02016860