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PUBCHEM-ZINC03620290

 MMsINC code: MMs03024031
Type: Ionized
Formula: C19H28N3O2+
SMILES:   O(C)c1ccc(-n2nc(c3CCCCc23)C(O)C[NH2+]C(C)C)cc1
InChI:   InChI=1/C19H27N3O2/c1-13(2)20-12-18(23)19-16-6-4-5-7-17(16)22(21-19)14-8-10-15(24-3)11-9-14/h8-11,13,18,20,23H,4-7,12H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.452 g/mol  logS: -2.99889  SlogP: 1.86034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489588  Sterimol/B1: 2.26297  Sterimol/B2: 4.5432  Sterimol/B3: 4.78307
  Sterimol/B4: 7.47558  Sterimol/L: 17.0569 
 
 Surface and Volume Properties
  Accessible surface: 620.296  Positive charged surface: 468.864  Negative charged surface: 151.432  Volume: 344.375
  Hydrophobic surface: 515.477  Hydrophilic surface: 104.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03024030
PUBCHEM-ZINC03620290