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ENAMINE-ZINC03421153

 MMsINC code: MMs01432035
Type: Neutral
Formula: C21H22N2O
SMILES:   O=C(NC1CCCc2c1cccc2)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C21H22N2O/c1-13-14(2)22-20-11-10-16(12-18(13)20)21(24)23-19-9-5-7-15-6-3-4-8-17(15)19/h3-4,6,8,10-12,19,22H,5,7,9H2,1-2H3,(H,23,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.42 g/mol  logS: -4.96353  SlogP: 4.68761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636004  Sterimol/B1: 2.32099  Sterimol/B2: 3.60516  Sterimol/B3: 5.01691
  Sterimol/B4: 5.69136  Sterimol/L: 17.0804 
 
 Surface and Volume Properties
  Accessible surface: 588.271  Positive charged surface: 363.468  Negative charged surface: 218.998  Volume: 325.25
  Hydrophobic surface: 529.388  Hydrophilic surface: 58.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.