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COMGENEX-ZINC04717093

 MMsINC code: MMs01154754
Type: Neutral
Formula: C23H29N3O3
SMILES:   O1CC(=O)N(c2c1cccc2)CCCC(=O)N(Cc1ccccc1)CCN(C)C
InChI:   InChI=1/C23H29N3O3/c1-24(2)15-16-25(17-19-9-4-3-5-10-19)22(27)13-8-14-26-20-11-6-7-12-21(20)29-18-23(26)28/h3-7,9-12H,8,13-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -3.49626  SlogP: 3.049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951853  Sterimol/B1: 3.25917  Sterimol/B2: 4.00087  Sterimol/B3: 5.34402
  Sterimol/B4: 9.66514  Sterimol/L: 16.1183 
 
 Surface and Volume Properties
  Accessible surface: 705.193  Positive charged surface: 498.407  Negative charged surface: 206.785  Volume: 401.25
  Hydrophobic surface: 629.615  Hydrophilic surface: 75.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01154755
COMGENEX-ZINC04717093