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NCID-ZINC01607834

 MMsINC code: MMs02259473
Type: Ionized
Formula: C21H25N2O4+
SMILES:   O1C=C(C2C(C[NH+]3C(C2)C2(CC3)c3c(NC2=O)cccc3)C1C)C(OC)=O
InChI:   InChI=1/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/p+1/t12-,13-,14+,18-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=63.0628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.441 g/mol  logS: -3.11473  SlogP: 0.6454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176165  Sterimol/B1: 2.86955  Sterimol/B2: 4.92975  Sterimol/B3: 5.50428
  Sterimol/B4: 7.38364  Sterimol/L: 14.3542 
 
 Surface and Volume Properties
  Accessible surface: 585.541  Positive charged surface: 412.309  Negative charged surface: 173.232  Volume: 353.625
  Hydrophobic surface: 447.798  Hydrophilic surface: 137.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02259472
NCID-ZINC01607834