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NCID-ZINC01680966

 MMsINC code: MMs02314964
Type: Ionized
Formula: C24H30N2O2+2
SMILES:   Oc1cc(C[NH2+]C(C)c2ccccc2)c(O)cc1C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C24H28N2O2/c1-17(19-9-5-3-6-10-19)25-15-21-13-24(28)22(14-23(21)27)16-26-18(2)20-11-7-4-8-12-20/h3-14,17-18,25-28H,15-16H2,1-2H3/p+2/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -4.28342  SlogP: 3.4708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775707  Sterimol/B1: 2.35432  Sterimol/B2: 3.86585  Sterimol/B3: 4.42664
  Sterimol/B4: 7.27074  Sterimol/L: 18.2049 
 
 Surface and Volume Properties
  Accessible surface: 712.618  Positive charged surface: 471.257  Negative charged surface: 241.36  Volume: 400.875
  Hydrophobic surface: 588.356  Hydrophilic surface: 124.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02314963
NCID-ZINC01680966