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PUBCHEM-ZINC05752124

 MMsINC code: MMs03371357
Type: Neutral
Formula: C14H18N2
SMILES:   [nH]1cc(c2c1cccc2)C1N(CC(C1)C)C
InChI:   InChI=1/C14H18N2/c1-10-7-14(16(2)9-10)12-8-15-13-6-4-3-5-11(12)13/h3-6,8,10,14-15H,7,9H2,1-2H3/t10-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.312 g/mol  logS: -2.30038  SlogP: 3.2761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128274  Sterimol/B1: 2.33128  Sterimol/B2: 2.95611  Sterimol/B3: 4.17229
  Sterimol/B4: 6.1544  Sterimol/L: 13.263 
 
 Surface and Volume Properties
  Accessible surface: 448.374  Positive charged surface: 320.117  Negative charged surface: 123.294  Volume: 230.375
  Hydrophobic surface: 385.77  Hydrophilic surface: 62.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03371358
PUBCHEM-ZINC05752124