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CHEMDIV-ZINC03634442

 MMsINC code: MMs00912442
Type: Ionized
Formula: C25H30N3O3+
SMILES:   O1CC[NH+](CC1)CCNC(=O)c1cc(nc2c1cccc2)-c1ccc(OC(C)C)cc1
InChI:   InChI=1/C25H29N3O3/c1-18(2)31-20-9-7-19(8-10-20)24-17-22(21-5-3-4-6-23(21)27-24)25(29)26-11-12-28-13-15-30-16-14-28/h3-10,17-18H,11-16H2,1-2H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -5.38451  SlogP: 2.3339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295897  Sterimol/B1: 2.54761  Sterimol/B2: 3.26115  Sterimol/B3: 4.42282
  Sterimol/B4: 11.2198  Sterimol/L: 20.4561 
 
 Surface and Volume Properties
  Accessible surface: 763.696  Positive charged surface: 535.421  Negative charged surface: 218.674  Volume: 424.75
  Hydrophobic surface: 625.907  Hydrophilic surface: 137.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00912441
CHEMDIV-ZINC03634442