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CHEMDIV-ZINC04961249

 MMsINC code: MMs00974348
Type: Neutral
Formula: C23H24N2O3
SMILES:   O(C(=O)C1CCCc2c1[nH]c1c2cccc1C(=O)NCc1ccccc1)CC
InChI:   InChI=1/C23H24N2O3/c1-2-28-23(27)19-13-7-11-17-16-10-6-12-18(20(16)25-21(17)19)22(26)24-14-15-8-4-3-5-9-15/h3-6,8-10,12,19,25H,2,7,11,13-14H2,1H3,(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -5.28756  SlogP: 4.34727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372765  Sterimol/B1: 2.46252  Sterimol/B2: 3.46214  Sterimol/B3: 3.92673
  Sterimol/B4: 10.0256  Sterimol/L: 19.0992 
 
 Surface and Volume Properties
  Accessible surface: 684.547  Positive charged surface: 450.375  Negative charged surface: 228.272  Volume: 370.5
  Hydrophobic surface: 584.439  Hydrophilic surface: 100.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.