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ENAMINE-ZINC03330251

 MMsINC code: MMs01376209
Type: Neutral
Formula: C22H24N2O2
SMILES:   o1cccc1C(N1CCCCC1)CNC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H24N2O2/c25-22(19-11-10-17-7-2-3-8-18(17)15-19)23-16-20(21-9-6-14-26-21)24-12-4-1-5-13-24/h2-3,6-11,14-15,20H,1,4-5,12-13,16H2,(H,23,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -5.5804  SlogP: 4.4853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697732  Sterimol/B1: 3.53653  Sterimol/B2: 4.37814  Sterimol/B3: 4.90842
  Sterimol/B4: 5.22461  Sterimol/L: 17.6274 
 
 Surface and Volume Properties
  Accessible surface: 627.067  Positive charged surface: 380.517  Negative charged surface: 235.232  Volume: 350.75
  Hydrophobic surface: 588.502  Hydrophilic surface: 38.565
 
 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


MMs01376210
ENAMINE-ZINC03330251