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ASINEX-ZINC04320321

 MMsINC code: MMs00325566
Type: Neutral
Formula: C24H35N3O
SMILES:   O=C(Nc1c2CCCc2nc2c1cccc2)CN(CCCCC)CCCCC
InChI:   InChI=1/C24H35N3O/c1-3-5-9-16-27(17-10-6-4-2)18-23(28)26-24-19-12-7-8-14-21(19)25-22-15-11-13-20(22)24/h7-8,12,14H,3-6,9-11,13,15-18H2,1-2H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.564 g/mol  logS: -5.76583  SlogP: 5.34434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198525  Sterimol/B1: 2.44602  Sterimol/B2: 5.5807  Sterimol/B3: 6.02092
  Sterimol/B4: 12.1735  Sterimol/L: 17.5882 
 
 Surface and Volume Properties
  Accessible surface: 752.422  Positive charged surface: 559.022  Negative charged surface: 187.1  Volume: 409.375
  Hydrophobic surface: 667.085  Hydrophilic surface: 85.337
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00325567
ASINEX-ZINC04320321