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PUBCHEM-ZINC03604175

 MMsINC code: MMs03019921
Type: Ionized
Formula: C24H28N3O+
SMILES:   OC1(c2c(n(nc2-c2ccccc2)CC)-c2c1cccc2)C1CC[NH+](CC1)C
InChI:   InChI=1/C24H27N3O/c1-3-27-23-19-11-7-8-12-20(19)24(28,18-13-15-26(2)16-14-18)21(23)22(25-27)17-9-5-4-6-10-17/h4-12,18,28H,3,13-16H2,1-2H3/p+1/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=85.7172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.508 g/mol  logS: -5.22813  SlogP: 3.2889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15542  Sterimol/B1: 3.24069  Sterimol/B2: 4.91487  Sterimol/B3: 6.43704
  Sterimol/B4: 7.41277  Sterimol/L: 15.2913 
 
 Surface and Volume Properties
  Accessible surface: 631.391  Positive charged surface: 462.177  Negative charged surface: 169.214  Volume: 387.75
  Hydrophobic surface: 525.936  Hydrophilic surface: 105.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs03019920
PUBCHEM-ZINC03604175