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CHEMBRIDGE-ZINC04987201

 MMsINC code: MMs00820276
Type: Neutral
Formula: C21H23NO
SMILES:   OCC1N(CCCC1)Cc1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C21H23NO/c23-15-18-9-5-6-12-22(18)14-21-19-10-3-1-7-16(19)13-17-8-2-4-11-20(17)21/h1-4,7-8,10-11,13,18,23H,5-6,9,12,14-15H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.421 g/mol  logS: -5.5637  SlogP: 4.6062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152065  Sterimol/B1: 2.43869  Sterimol/B2: 3.14435  Sterimol/B3: 4.3221
  Sterimol/B4: 9.52267  Sterimol/L: 12.5135 
 
 Surface and Volume Properties
  Accessible surface: 532.964  Positive charged surface: 343.844  Negative charged surface: 170.413  Volume: 315.875
  Hydrophobic surface: 496.424  Hydrophilic surface: 36.54
 
 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


MMs00820277
CHEMBRIDGE-ZINC04987201