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NCID-ZINC01581024

 MMsINC code: MMs02238450
Type: Neutral
Formula: C18H27N3O
SMILES:   O(C)c1cc2c(nc(NCCCN(CC)CC)cc2C)cc1
InChI:   InChI=1/C18H27N3O/c1-5-21(6-2)11-7-10-19-18-12-14(3)16-13-15(22-4)8-9-17(16)20-18/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.434 g/mol  logS: -3.35952  SlogP: 3.69562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271685  Sterimol/B1: 2.31817  Sterimol/B2: 3.34493  Sterimol/B3: 4.89808
  Sterimol/B4: 5.86969  Sterimol/L: 19.7294 
 
 Surface and Volume Properties
  Accessible surface: 609.506  Positive charged surface: 455.319  Negative charged surface: 149.542  Volume: 326
  Hydrophobic surface: 501.562  Hydrophilic surface: 107.944
 
 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


MMs02238451
NCID-ZINC01581024