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PUBCHEM-ZINC06391321

 MMsINC code: MMs03702947
Type: Neutral
Formula: C20H24N2O2
SMILES:   OC(=O)C1N(CCCC1)C(c1ncccc1C)c1cc(ccc1)C
InChI:   InChI=1/C20H24N2O2/c1-14-7-5-9-16(13-14)19(18-15(2)8-6-11-21-18)22-12-4-3-10-17(22)20(23)24/h5-9,11,13,17,19H,3-4,10,12H2,1-2H3,(H,23,24)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.30339  SlogP: 3.82244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.38013  Sterimol/B1: 3.05374  Sterimol/B2: 4.38424  Sterimol/B3: 4.76616
  Sterimol/B4: 8.22992  Sterimol/L: 12.3543 
 
 Surface and Volume Properties
  Accessible surface: 552.267  Positive charged surface: 376.304  Negative charged surface: 175.962  Volume: 324.75
  Hydrophobic surface: 487.706  Hydrophilic surface: 64.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.