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CHEMBRIDGE-ZINC04988533

 MMsINC code: MMs00820747
Type: Neutral
Formula: C20H21NO
SMILES:   OC1CCCN(C1)Cc1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C20H21NO/c22-17-8-5-11-21(13-17)14-20-18-9-3-1-6-15(18)12-16-7-2-4-10-19(16)20/h1-4,6-7,9-10,12,17,22H,5,8,11,13-14H2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.394 g/mol  logS: -5.36193  SlogP: 4.2161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121292  Sterimol/B1: 2.48184  Sterimol/B2: 3.47483  Sterimol/B3: 3.77199
  Sterimol/B4: 9.78758  Sterimol/L: 13.2092 
 
 Surface and Volume Properties
  Accessible surface: 530.799  Positive charged surface: 328.758  Negative charged surface: 183.799  Volume: 299.375
  Hydrophobic surface: 475.349  Hydrophilic surface: 55.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00820748
CHEMBRIDGE-ZINC04988533