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CHEMBRIDGE-ZINC04988889

 MMsINC code: MMs00820980
Type: Neutral
Formula: C22H21NO
SMILES:   OC1CCCN(C1)Cc1c2c3c4c(cc2)cccc4ccc3cc1
InChI:   InChI=1/C22H21NO/c24-19-5-2-12-23(14-19)13-18-9-8-17-7-6-15-3-1-4-16-10-11-20(18)22(17)21(15)16/h1,3-4,6-11,19,24H,2,5,12-14H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.416 g/mol  logS: -6.69131  SlogP: 4.8071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877956  Sterimol/B1: 3.0202  Sterimol/B2: 3.37095  Sterimol/B3: 4.30143
  Sterimol/B4: 7.6172  Sterimol/L: 14.8545 
 
 Surface and Volume Properties
  Accessible surface: 555.716  Positive charged surface: 342.636  Negative charged surface: 181.024  Volume: 320.375
  Hydrophobic surface: 500.036  Hydrophilic surface: 55.68
 
 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: 0
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Ions/Tautomers related molecules


MMs00820981
CHEMBRIDGE-ZINC04988889