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PUBCHEM-ZINC05159121

 MMsINC code: MMs03215065
Type: Neutral
Formula: C15H18N2
SMILES:   [nH]1c2c3c(ccc2)C(NCCc3c1)C=C(C)C
InChI:   InChI=1/C15H18N2/c1-10(2)8-14-12-4-3-5-13-15(12)11(9-17-13)6-7-16-14/h3-5,8-9,14,16-17H,6-7H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.323 g/mol  logS: -2.75618  SlogP: 3.41637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167609  Sterimol/B1: 2.8268  Sterimol/B2: 3.92562  Sterimol/B3: 4.55616
  Sterimol/B4: 5.62139  Sterimol/L: 12.0924 
 
 Surface and Volume Properties
  Accessible surface: 435.737  Positive charged surface: 296.807  Negative charged surface: 137.253  Volume: 236.875
  Hydrophobic surface: 358.363  Hydrophilic surface: 77.374
 
 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


MMs03215066
PUBCHEM-ZINC05159121