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PUBCHEM-ZINC00000795

 MMsINC code: MMs02625254
Type: Neutral
Formula: C16H23NO
SMILES:   OC1(CC2N(CC1)CCc1c2cc(cc1)C)CC
InChI:   InChI=1/C16H23NO/c1-3-16(18)7-9-17-8-6-13-5-4-12(2)10-14(13)15(17)11-16/h4-5,10,15,18H,3,6-9,11H2,1-2H3/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -2.79294  SlogP: 2.92459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929415  Sterimol/B1: 2.51233  Sterimol/B2: 3.64954  Sterimol/B3: 4.48281
  Sterimol/B4: 6.1109  Sterimol/L: 12.8688 
 
 Surface and Volume Properties
  Accessible surface: 465.973  Positive charged surface: 332.818  Negative charged surface: 133.155  Volume: 261.625
  Hydrophobic surface: 407.432  Hydrophilic surface: 58.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02625255
PUBCHEM-ZINC00000795