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COMGENEX-ZINC04753430

 MMsINC code: MMs01157814
Type: Ionized
Formula: C24H32N3O2+
SMILES:   O(CC)c1ccccc1N1C(=Nc2c(cccc2)C1=O)C([NH2+]CCCCCC)C
InChI:   InChI=1/C24H31N3O2/c1-4-6-7-12-17-25-18(3)23-26-20-14-9-8-13-19(20)24(28)27(23)21-15-10-11-16-22(21)29-5-2/h8-11,13-16,18,25H,4-7,12,17H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.539 g/mol  logS: -6.43131  SlogP: 4.3079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161369  Sterimol/B1: 5.33438  Sterimol/B2: 5.3645  Sterimol/B3: 6.55189
  Sterimol/B4: 7.10448  Sterimol/L: 17.2371 
 
 Surface and Volume Properties
  Accessible surface: 727.783  Positive charged surface: 512.613  Negative charged surface: 215.169  Volume: 419.5
  Hydrophobic surface: 624.971  Hydrophilic surface: 102.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01157813
COMGENEX-ZINC04753430