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PUBCHEM-ZINC06596416

 MMsINC code: MMs03814471
Type: Neutral
Formula: C21H30N2O2
SMILES:   O=C(NC(C(CC)C)C(=O)NC1CCCc2c1cccc2)C1CCC1
InChI:   InChI=1/C21H30N2O2/c1-3-14(2)19(23-20(24)16-10-6-11-16)21(25)22-18-13-7-9-15-8-4-5-12-17(15)18/h4-5,8,12,14,16,18-19H,3,6-7,9-11,13H2,1-2H3,(H,22,25)(H,23,24)/t14-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.483 g/mol  logS: -4.67449  SlogP: 3.60667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13136  Sterimol/B1: 2.07526  Sterimol/B2: 3.96612  Sterimol/B3: 6.04571
  Sterimol/B4: 6.67858  Sterimol/L: 16.317 
 
 Surface and Volume Properties
  Accessible surface: 600.977  Positive charged surface: 289.491  Negative charged surface: 145.472  Volume: 356.625
  Hydrophobic surface: 522.133  Hydrophilic surface: 78.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.