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ENAMINE-ZINC05699437

 MMsINC code: MMs01635213
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(CCC(=O)Nc1ccc(N2CCN(CC2)C)cc1C)c1cc(ccc1C)C
InChI:   InChI=1/C24H31N3O2/c1-17-5-6-18(2)21(15-17)23(28)9-10-24(29)25-22-8-7-20(16-19(22)3)27-13-11-26(4)12-14-27/h5-8,15-16H,9-14H2,1-4H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -4.53251  SlogP: 3.96526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119196  Sterimol/B1: 2.01797  Sterimol/B2: 2.6934  Sterimol/B3: 3.20425
  Sterimol/B4: 9.41113  Sterimol/L: 22.1082 
 
 Surface and Volume Properties
  Accessible surface: 724.905  Positive charged surface: 532.53  Negative charged surface: 192.375  Volume: 404.625
  Hydrophobic surface: 655.007  Hydrophilic surface: 69.898
 
 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


MMs01635214
ENAMINE-ZINC05699437