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COMGENEX-ZINC06663584

 MMsINC code: MMs01176721
Type: Neutral
Formula: C23H30N3O3+
SMILES:   O1C(CC(=O)C=C1C(=O)N(Cc1[nH+]ccn1C)C(CCc1ccccc1)C)(C)C
InChI:   InChI=1/C23H29N3O3/c1-17(10-11-18-8-6-5-7-9-18)26(16-21-24-12-13-25(21)4)22(28)20-14-19(27)15-23(2,3)29-20/h5-9,12-14,17H,10-11,15-16H2,1-4H3/p+1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=73.9439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -3.69779  SlogP: 3.46657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.23544  Sterimol/B1: 2.99897  Sterimol/B2: 3.68441  Sterimol/B3: 6.15024
  Sterimol/B4: 8.88208  Sterimol/L: 15.8401 
 
 Surface and Volume Properties
  Accessible surface: 656.579  Positive charged surface: 446.145  Negative charged surface: 210.434  Volume: 409.25
  Hydrophobic surface: 456.602  Hydrophilic surface: 199.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01176722
COMGENEX-ZINC06663584