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NCID-ZINC01671563

 MMsINC code: MMs02307588
Type: Ionized
Formula: C23H27N2O+
SMILES:   OC(C(NCC[NH2+]Cc1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H26N2O/c26-23(21-14-8-3-9-15-21)22(20-12-6-2-7-13-20)25-17-16-24-18-19-10-4-1-5-11-19/h1-15,22-26H,16-18H2/p+1/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.482 g/mol  logS: -4.20119  SlogP: 3.2719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828927  Sterimol/B1: 2.81365  Sterimol/B2: 4.94472  Sterimol/B3: 5.43886
  Sterimol/B4: 5.8397  Sterimol/L: 19.1823 
 
 Surface and Volume Properties
  Accessible surface: 671.355  Positive charged surface: 443.506  Negative charged surface: 227.849  Volume: 379.125
  Hydrophobic surface: 597.283  Hydrophilic surface: 74.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02307587
NCID-ZINC01671563