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CHEMDIV-ZINC00102911

 MMsINC code: MMs00832798
Type: Neutral
Formula: C18H23NO
SMILES:   O=C1CCCc2c1n(c1c2cc(cc1)C(C)(C)C)CC
InChI:   InChI=1/C18H23NO/c1-5-19-15-10-9-12(18(2,3)4)11-14(15)13-7-6-8-16(20)17(13)19/h9-11H,5-8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -4.64097  SlogP: 4.74407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773285  Sterimol/B1: 2.41418  Sterimol/B2: 2.89933  Sterimol/B3: 4.3045
  Sterimol/B4: 8.39237  Sterimol/L: 13.6337 
 
 Surface and Volume Properties
  Accessible surface: 518.355  Positive charged surface: 348.538  Negative charged surface: 163.847  Volume: 286.125
  Hydrophobic surface: 407.491  Hydrophilic surface: 110.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.