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CHEMBRIDGE-ZINC04889023

 MMsINC code: MMs00808743
Type: Neutral
Formula: C24H27N3O
SMILES:   O(CC)c1ccccc1\C=N\N1CCN(CC1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C24H27N3O/c1-2-28-24-13-6-4-9-21(24)18-25-27-16-14-26(15-17-27)19-22-11-7-10-20-8-3-5-12-23(20)22/h3-13,18H,2,14-17,19H2,1H3/b25-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.5 g/mol  logS: -5.32873  SlogP: 4.6566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594433  Sterimol/B1: 2.45622  Sterimol/B2: 3.63096  Sterimol/B3: 4.71406
  Sterimol/B4: 8.29857  Sterimol/L: 18.7425 
 
 Surface and Volume Properties
  Accessible surface: 678.727  Positive charged surface: 461.807  Negative charged surface: 208.481  Volume: 387.875
  Hydrophobic surface: 631.162  Hydrophilic surface: 47.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00808744
CHEMBRIDGE-ZINC04889023