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CHEMDIV-ZINC03895850

 MMsINC code: MMs00917626
Type: Neutral
Formula: C22H34N2O2
SMILES:   O=C(NC(CC(C)C)C(=O)NC(C)c1ccccc1)C1CCC(CC1)C
InChI:   InChI=1/C22H34N2O2/c1-15(2)14-20(24-21(25)19-12-10-16(3)11-13-19)22(26)23-17(4)18-8-6-5-7-9-18/h5-9,15-17,19-20H,10-14H2,1-4H3,(H,23,26)(H,24,25)/t16-,17-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.526 g/mol  logS: -5.95995  SlogP: 4.3165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829649  Sterimol/B1: 2.10135  Sterimol/B2: 4.69249  Sterimol/B3: 5.64991
  Sterimol/B4: 6.54823  Sterimol/L: 17.7004 
 
 Surface and Volume Properties
  Accessible surface: 656.992  Positive charged surface: 448.739  Negative charged surface: 208.253  Volume: 382.5
  Hydrophobic surface: 546.41  Hydrophilic surface: 110.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.