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ENAMINE-ZINC06559781

 MMsINC code: MMs01674084
Type: Tautomer
Formula: C23H30N2O3
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)CN1CCC(CC1)C(=O)N
InChI:   InChI=1/C23H30N2O3/c1-17-7-5-6-10-21(17)22(18-8-3-2-4-9-18)28-16-20(26)15-25-13-11-19(12-14-25)23(24)27/h2-10,19-20,22,26H,11-16H2,1H3,(H2,24,27)/t20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -4.02567  SlogP: 2.75472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885324  Sterimol/B1: 2.12708  Sterimol/B2: 4.63305  Sterimol/B3: 6.02726
  Sterimol/B4: 6.87512  Sterimol/L: 18.6006 
 
 Surface and Volume Properties
  Accessible surface: 688.746  Positive charged surface: 462.235  Negative charged surface: 226.512  Volume: 389.125
  Hydrophobic surface: 547.181  Hydrophilic surface: 141.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01674083
ENAMINE-ZINC06559781