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PUBCHEM-ZINC00778794

 MMsINC code: MMs02738021
Type: Neutral
Formula: C21H32N2O3
SMILES:   O(C)c1cc(OC)ccc1CN1CCC(CC1)C(=O)N1CC(CCC1)C
InChI:   InChI=1/C21H32N2O3/c1-16-5-4-10-23(14-16)21(24)17-8-11-22(12-9-17)15-18-6-7-19(25-2)13-20(18)26-3/h6-7,13,16-17H,4-5,8-12,14-15H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.498 g/mol  logS: -2.68845  SlogP: 3.4407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785573  Sterimol/B1: 2.44639  Sterimol/B2: 5.09398  Sterimol/B3: 5.43108
  Sterimol/B4: 5.44856  Sterimol/L: 18.7564 
 
 Surface and Volume Properties
  Accessible surface: 658.729  Positive charged surface: 541.646  Negative charged surface: 117.082  Volume: 372.875
  Hydrophobic surface: 595.601  Hydrophilic surface: 63.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02738022
PUBCHEM-ZINC00778794