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COMGENEX-ZINC04510700

 MMsINC code: MMs01143583
Type: Neutral
Formula: C21H28N2O3
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)CCNC(C)c1ccccc1
InChI:   InChI=1/C21H28N2O3/c1-16(18-7-5-4-6-8-18)22-14-12-21(24)23-13-11-17-9-10-19(25-2)20(15-17)26-3/h4-10,15-16,22H,11-14H2,1-3H3,(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -3.43721  SlogP: 3.19887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036941  Sterimol/B1: 2.26267  Sterimol/B2: 3.63765  Sterimol/B3: 5.36468
  Sterimol/B4: 5.88628  Sterimol/L: 22.5213 
 
 Surface and Volume Properties
  Accessible surface: 709.594  Positive charged surface: 519.244  Negative charged surface: 190.35  Volume: 367.375
  Hydrophobic surface: 610.042  Hydrophilic surface: 99.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01143584
COMGENEX-ZINC04510700