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CHEMBRIDGE-ZINC04104275

 MMsINC code: MMs00761661
Type: Neutral
Formula: C18H21NO
SMILES:   OC1CC(NC(C1)c1ccccc1)(C)c1ccccc1
InChI:   InChI=1/C18H21NO/c1-18(15-10-6-3-7-11-15)13-16(20)12-17(19-18)14-8-4-2-5-9-14/h2-11,16-17,19-20H,12-13H2,1H3/t16-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.372 g/mol  logS: -3.57033  SlogP: 3.7944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249667  Sterimol/B1: 2.21931  Sterimol/B2: 3.04488  Sterimol/B3: 6.54777
  Sterimol/B4: 6.90659  Sterimol/L: 13.6236 
 
 Surface and Volume Properties
  Accessible surface: 500.696  Positive charged surface: 311.376  Negative charged surface: 189.32  Volume: 280.5
  Hydrophobic surface: 425.693  Hydrophilic surface: 75.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00761662
CHEMBRIDGE-ZINC04104275