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NCID-ZINC01651452

 MMsINC code: MMs02290859
Type: Ionized
Formula: C25H31N2O2+
SMILES:   O(C)c1cc2CCc3c(n(c4c3cc(OC)cc4)CC[NH+]3CCCCC3)-c2cc1
InChI:   InChI=1/C25H30N2O2/c1-28-19-7-10-21-18(16-19)6-9-22-23-17-20(29-2)8-11-24(23)27(25(21)22)15-14-26-12-4-3-5-13-26/h7-8,10-11,16-17H,3-6,9,12-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.535 g/mol  logS: -5.22473  SlogP: 3.75924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602261  Sterimol/B1: 2.38383  Sterimol/B2: 3.37856  Sterimol/B3: 3.47725
  Sterimol/B4: 11.9618  Sterimol/L: 16.5505 
 
 Surface and Volume Properties
  Accessible surface: 690.162  Positive charged surface: 542.584  Negative charged surface: 142.448  Volume: 404.75
  Hydrophobic surface: 649.224  Hydrophilic surface: 40.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02290858
NCID-ZINC01651452