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PUBCHEM-ZINC04019421

 MMsINC code: MMs03087491
Type: Ionized
Formula: C19H25N2O2+
SMILES:   O1CCC2(O)c3c(NC12C1[NH+]2CC(C(C1)CC2)C=C)cccc3
InChI:   InChI=1/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19-18(22,8-10-23-19)15-5-3-4-6-16(15)20-19/h2-6,13-14,17,20,22H,1,7-12H2/p+1/t13-,14-,17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.421 g/mol  logS: -2.86762  SlogP: 1.2071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170241  Sterimol/B1: 2.55312  Sterimol/B2: 3.3909  Sterimol/B3: 4.16358
  Sterimol/B4: 7.30053  Sterimol/L: 14.6463 
 
 Surface and Volume Properties
  Accessible surface: 535.27  Positive charged surface: 393.885  Negative charged surface: 141.385  Volume: 316.625
  Hydrophobic surface: 434.314  Hydrophilic surface: 100.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03087490
PUBCHEM-ZINC04019421