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CHEMDIV-ZINC02941089

 MMsINC code: MMs00895500
Type: Neutral
Formula: C21H30N2O3
SMILES:   O(C)c1cc(ccc1)CNC(=O)C1CC(=O)N(C1)C1CCCCCCC1
InChI:   InChI=1/C21H30N2O3/c1-26-19-11-7-8-16(12-19)14-22-21(25)17-13-20(24)23(15-17)18-9-5-3-2-4-6-10-18/h7-8,11-12,17-18H,2-6,9-10,13-15H2,1H3,(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.482 g/mol  logS: -3.93679  SlogP: 3.5392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536829  Sterimol/B1: 3.10756  Sterimol/B2: 3.48052  Sterimol/B3: 4.69889
  Sterimol/B4: 4.88039  Sterimol/L: 20.082 
 
 Surface and Volume Properties
  Accessible surface: 648.242  Positive charged surface: 474.724  Negative charged surface: 173.518  Volume: 361.625
  Hydrophobic surface: 571.236  Hydrophilic surface: 77.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.