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PUBCHEM-ZINC06536606

 MMsINC code: MMs03787423
Type: Neutral
Formula: C20H24N2O3
SMILES:   OCC(NC(=O)Cc1c2c(ccc1)cccc2)C(=O)NC1CCCC1
InChI:   InChI=1/C20H24N2O3/c23-13-18(20(25)21-16-9-2-3-10-16)22-19(24)12-15-8-5-7-14-6-1-4-11-17(14)15/h1,4-8,11,16,18,23H,2-3,9-10,12-13H2,(H,21,25)(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -4.39631  SlogP: 1.91817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463335  Sterimol/B1: 2.46906  Sterimol/B2: 2.75734  Sterimol/B3: 3.85097
  Sterimol/B4: 8.44129  Sterimol/L: 17.5825 
 
 Surface and Volume Properties
  Accessible surface: 631.19  Positive charged surface: 415.968  Negative charged surface: 206.379  Volume: 337.125
  Hydrophobic surface: 526.93  Hydrophilic surface: 104.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.