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PUBCHEM-ZINC06130599

 MMsINC code: MMs03551361
Type: Neutral
Formula: C24H27N3O
SMILES:   O=C(CN1CCN(CC1)C\C=C/c1ccccc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C24H27N3O/c1-19-24(21-11-5-6-12-22(21)25-19)23(28)18-27-16-14-26(15-17-27)13-7-10-20-8-3-2-4-9-20/h2-12,25H,13-18H2,1H3/b10-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.5 g/mol  logS: -4.51142  SlogP: 3.99002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041339  Sterimol/B1: 2.01982  Sterimol/B2: 3.37685  Sterimol/B3: 4.21721
  Sterimol/B4: 8.5724  Sterimol/L: 19.8255 
 
 Surface and Volume Properties
  Accessible surface: 681.99  Positive charged surface: 435.008  Negative charged surface: 242.617  Volume: 385.75
  Hydrophobic surface: 614.017  Hydrophilic surface: 67.973
 
 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


MMs03551362
PUBCHEM-ZINC06130599