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PUBCHEM-ZINC03686984

 MMsINC code: MMs03041763
Type: Ionized
Formula: C25H30N3O2+
SMILES:   O(CC)c1c2nc(ccc2c(cc1)-c1[nH]c2c(cc(OC)cc2)c1CCCC[NH3+])C
InChI:   InChI=1/C25H29N3O2/c1-4-30-23-13-11-19(20-10-8-16(2)27-25(20)23)24-18(7-5-6-14-26)21-15-17(29-3)9-12-22(21)28-24/h8-13,15,28H,4-7,14,26H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -5.5054  SlogP: 4.66339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200646  Sterimol/B1: 2.44697  Sterimol/B2: 4.01964  Sterimol/B3: 8.1052
  Sterimol/B4: 8.65939  Sterimol/L: 19.0521 
 
 Surface and Volume Properties
  Accessible surface: 749.981  Positive charged surface: 576.828  Negative charged surface: 166.751  Volume: 420.125
  Hydrophobic surface: 597.882  Hydrophilic surface: 152.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03041762
PUBCHEM-ZINC03686984