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CHEMBLOCK-ZINC04491360

 MMsINC code: MMs00553803
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C(=O)C1(CCN(CC1)CCC(=O)Nc1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C23H28N2O3/c1-2-28-22(27)23(19-9-5-3-6-10-19)14-17-25(18-15-23)16-13-21(26)24-20-11-7-4-8-12-20/h3-12H,2,13-18H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.23303  SlogP: 3.6121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599647  Sterimol/B1: 2.49676  Sterimol/B2: 3.07942  Sterimol/B3: 4.63036
  Sterimol/B4: 9.17686  Sterimol/L: 20.2335 
 
 Surface and Volume Properties
  Accessible surface: 688.416  Positive charged surface: 459.883  Negative charged surface: 228.533  Volume: 384.25
  Hydrophobic surface: 603.906  Hydrophilic surface: 84.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00553804
CHEMBLOCK-ZINC04491360