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AURORAFEINCHEMIE-ZINC05158060

 MMsINC code: MMs00472499
Type: Neutral
Formula: C22H26N2O3
SMILES:   OC(=O)C(NC(=O)N1CCC(CC1)Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C22H26N2O3/c25-21(26)20(16-18-9-5-2-6-10-18)23-22(27)24-13-11-19(12-14-24)15-17-7-3-1-4-8-17/h1-10,19-20H,11-16H2,(H,23,27)(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -4.09508  SlogP: 3.34654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778784  Sterimol/B1: 2.50016  Sterimol/B2: 5.077  Sterimol/B3: 5.1916
  Sterimol/B4: 6.68266  Sterimol/L: 17.3331 
 
 Surface and Volume Properties
  Accessible surface: 646.411  Positive charged surface: 403.845  Negative charged surface: 242.565  Volume: 367.75
  Hydrophobic surface: 531.852  Hydrophilic surface: 114.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00472500
AURORAFEINCHEMIE-ZINC05158060