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PUBCHEM-ZINC02019679

 MMsINC code: MMs02855277
Type: Neutral
Formula: C13H18N2
SMILES:   n1(cc(c2c1cccc2)CCN(C)C)C
InChI:   InChI=1/C13H18N2/c1-14(2)9-8-11-10-15(3)13-7-5-4-6-12(11)13/h4-7,10H,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -1.50171  SlogP: 2.64157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772964  Sterimol/B1: 2.34755  Sterimol/B2: 3.18322  Sterimol/B3: 3.26499
  Sterimol/B4: 7.60787  Sterimol/L: 12.7581 
 
 Surface and Volume Properties
  Accessible surface: 448.485  Positive charged surface: 349.449  Negative charged surface: 94.2864  Volume: 225.5
  Hydrophobic surface: 431.2  Hydrophilic surface: 17.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02855278
PUBCHEM-ZINC02019679