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PUBCHEM-ZINC01575226

 MMsINC code: MMs02815051
Type: Ionized
Formula: C19H25N2O2+
SMILES:   O(C(=O)C)Cn1c2c3c(C4CC(C[NH+](C4Cc3c1)C)C)ccc2
InChI:   InChI=1/C19H24N2O2/c1-12-7-16-15-5-4-6-17-19(15)14(8-18(16)20(3)9-12)10-21(17)11-23-13(2)22/h4-6,10,12,16,18H,7-9,11H2,1-3H3/p+1/t12-,16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.421 g/mol  logS: -2.41093  SlogP: 1.99107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15615  Sterimol/B1: 2.22342  Sterimol/B2: 4.23886  Sterimol/B3: 5.81877
  Sterimol/B4: 5.9792  Sterimol/L: 15.4252 
 
 Surface and Volume Properties
  Accessible surface: 574.479  Positive charged surface: 413.306  Negative charged surface: 157.144  Volume: 321.625
  Hydrophobic surface: 452.377  Hydrophilic surface: 122.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02815050
PUBCHEM-ZINC01575226