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NCID-ZINC01688604

 MMsINC code: MMs02321225
Type: Neutral
Formula: C20H23NO
SMILES:   OC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H23NO/c22-20-17-11-13-21(14-12-17)19(20)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-20,22H,11-14H2/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.41 g/mol  logS: -3.53527  SlogP: 3.2736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317853  Sterimol/B1: 2.38753  Sterimol/B2: 3.51444  Sterimol/B3: 4.20592
  Sterimol/B4: 9.30396  Sterimol/L: 11.2007 
 
 Surface and Volume Properties
  Accessible surface: 520.654  Positive charged surface: 355.711  Negative charged surface: 164.944  Volume: 303.375
  Hydrophobic surface: 484.675  Hydrophilic surface: 35.979
 
 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


MMs02321226
NCID-ZINC01688604