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PUBCHEM-ZINC05331467

 MMsINC code: MMs03241767
Type: Neutral
Formula: C16H22N2
SMILES:   N12CCC(N3CCCC3)c3c1c(CCC2)ccc3
InChI:   InChI=1/C16H22N2/c1-2-10-17(9-1)15-8-12-18-11-4-6-13-5-3-7-14(15)16(13)18/h3,5,7,15H,1-2,4,6,8-12H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.366 g/mol  logS: -2.47237  SlogP: 3.07527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796558  Sterimol/B1: 2.54046  Sterimol/B2: 3.23492  Sterimol/B3: 3.38385
  Sterimol/B4: 7.42937  Sterimol/L: 13.1784 
 
 Surface and Volume Properties
  Accessible surface: 456.97  Positive charged surface: 361.043  Negative charged surface: 95.9268  Volume: 254.625
  Hydrophobic surface: 439.928  Hydrophilic surface: 17.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03241768
PUBCHEM-ZINC05331467