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IFLAB-ZINC04279958

 MMsINC code: MMs02035844
Type: Neutral
Formula: C20H28N2O3
SMILES:   OC(=O)C(NCCC=1CCCCC=1)CC(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C20H28N2O3/c1-2-15-8-10-17(11-9-15)22-19(23)14-18(20(24)25)21-13-12-16-6-4-3-5-7-16/h6,8-11,18,21H,2-5,7,12-14H2,1H3,(H,22,23)(H,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -4.18816  SlogP: 3.51087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401268  Sterimol/B1: 2.4742  Sterimol/B2: 2.65082  Sterimol/B3: 4.29654
  Sterimol/B4: 9.68746  Sterimol/L: 17.6526 
 
 Surface and Volume Properties
  Accessible surface: 661.556  Positive charged surface: 463.771  Negative charged surface: 197.785  Volume: 355.75
  Hydrophobic surface: 496.937  Hydrophilic surface: 164.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.