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CHEMBRIDGE-ZINC04987197

 MMsINC code: MMs00820274
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.656 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: 0.151813  Sterimol/B1: 2.4205  Sterimol/B2: 3.28334  Sterimol/B3: 4.17821
  Sterimol/B4: 9.53962  Sterimol/L: 12.5116 
 
 Surface and Volume Properties
  Accessible surface: 532.152  Positive charged surface: 346.219  Negative charged surface: 167.8  Volume: 316.125
  Hydrophobic surface: 494.606  Hydrophilic surface: 37.546
 
 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


MMs00820275
CHEMBRIDGE-ZINC04987197