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CHEMDIV-ZINC04938788

 MMsINC code: MMs00971569
Type: Ionized
Formula: C24H33N4O2+
SMILES:   O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCCC[NH+]1CC(CC(C1)C)C)cccc2)C
InChI:   InChI=1/C24H32N4O2/c1-16-12-17(2)15-28(14-16)11-7-10-25-23(29)21-13-19-22(26(21)3)18-8-5-6-9-20(18)27(4)24(19)30/h5-6,8-9,13,16-17H,7,10-12,14-15H2,1-4H3,(H,25,29)/p+1/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -3.8678  SlogP: 2.322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352291  Sterimol/B1: 2.28431  Sterimol/B2: 3.61409  Sterimol/B3: 6.59353
  Sterimol/B4: 6.92294  Sterimol/L: 21.2819 
 
 Surface and Volume Properties
  Accessible surface: 734.955  Positive charged surface: 542.673  Negative charged surface: 192.282  Volume: 422.375
  Hydrophobic surface: 588.766  Hydrophilic surface: 146.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00971568
CHEMDIV-ZINC04938788