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ENAMINE-ZINC06559790

 MMsINC code: MMs01674090
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2222 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: 0.105821  Sterimol/B1: 2.50355  Sterimol/B2: 4.62581  Sterimol/B3: 6.14865
  Sterimol/B4: 6.85885  Sterimol/L: 17.7987 
 
 Surface and Volume Properties
  Accessible surface: 689.282  Positive charged surface: 464.662  Negative charged surface: 224.62  Volume: 391.125
  Hydrophobic surface: 548.516  Hydrophilic surface: 140.766
 
 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:


MMs01674089
ENAMINE-ZINC06559790