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NANOSIN-ZINC03899387

 MMsINC code: MMs02203624
Type: Neutral
Formula: C23H34N2O
SMILES:   o1nc(nc1-c1ccc(cc1)C1CCC(CC1)CCCCC)CCCC
InChI:   InChI=1/C23H34N2O/c1-3-5-7-8-18-10-12-19(13-11-18)20-14-16-21(17-15-20)23-24-22(25-26-23)9-6-4-2/h14-19H,3-13H2,1-2H3/t18-,19-

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Potential Energy
Epot(MMFF94)=63.6495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.538 g/mol  logS: -10.1005  SlogP: 6.93327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314129  Sterimol/B1: 2.5736  Sterimol/B2: 2.71845  Sterimol/B3: 4.96555
  Sterimol/B4: 6.33589  Sterimol/L: 24.3515 
 
 Surface and Volume Properties
  Accessible surface: 723.996  Positive charged surface: 533.135  Negative charged surface: 190.862  Volume: 386.625
  Hydrophobic surface: 624.673  Hydrophilic surface: 99.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.