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NCID-ZINC01683286

 MMsINC code: MMs02316891
Type: Neutral
Formula: C15H18N2
SMILES:   n1ccccc1NCc1ccc(cc1)C(C)C
InChI:   InChI=1/C15H18N2/c1-12(2)14-8-6-13(7-9-14)11-17-15-5-3-4-10-16-15/h3-10,12H,11H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.323 g/mol  logS: -3.50672  SlogP: 4.0835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564363  Sterimol/B1: 2.48638  Sterimol/B2: 3.07631  Sterimol/B3: 4.29916
  Sterimol/B4: 4.88631  Sterimol/L: 16.4015 
 
 Surface and Volume Properties
  Accessible surface: 494.447  Positive charged surface: 329.08  Negative charged surface: 165.366  Volume: 247.875
  Hydrophobic surface: 406.53  Hydrophilic surface: 87.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02316892
NCID-ZINC01683286