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CHEMDIV-ZINC04564891

 MMsINC code: MMs00937840
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C(=O)C1CCN(CC1)C(C(=O)Nc1ccc(cc1)C)c1ccccc1)CC
InChI:   InChI=1/C23H28N2O3/c1-3-28-23(27)19-13-15-25(16-14-19)21(18-7-5-4-6-8-18)22(26)24-20-11-9-17(2)10-12-20/h4-12,19,21H,3,13-16H2,1-2H3,(H,24,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.77092  SlogP: 4.04542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807019  Sterimol/B1: 2.57626  Sterimol/B2: 4.13535  Sterimol/B3: 4.16467
  Sterimol/B4: 10.6998  Sterimol/L: 18.6815 
 
 Surface and Volume Properties
  Accessible surface: 689.006  Positive charged surface: 464.848  Negative charged surface: 224.157  Volume: 384.875
  Hydrophobic surface: 612.073  Hydrophilic surface: 76.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00937841
CHEMDIV-ZINC04564891