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PUBCHEM-ZINC05073908

 MMsINC code: MMs03197467
Type: Neutral
Formula: C21H28N2O2
SMILES:   O=C(NC(C(=O)NCc1ccccc1)C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H28N2O2/c1-14(19(24)22-13-15-5-3-2-4-6-15)23-20(25)21-10-16-7-17(11-21)9-18(8-16)12-21/h2-6,14,16-18H,7-13H2,1H3,(H,22,24)(H,23,25)/t14-,16-,17+,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -5.42866  SlogP: 3.2903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062123  Sterimol/B1: 2.04886  Sterimol/B2: 3.54135  Sterimol/B3: 4.32632
  Sterimol/B4: 6.21757  Sterimol/L: 18.7793 
 
 Surface and Volume Properties
  Accessible surface: 614.851  Positive charged surface: 427.461  Negative charged surface: 187.391  Volume: 345.625
  Hydrophobic surface: 529.202  Hydrophilic surface: 85.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.