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PUBCHEM-ZINC04637701

 MMsINC code: MMs03144131
Type: Ionized
Formula: C19H26N3O3+
SMILES:   O=C1C(C(=O)C)C(N(CC[NH+]2CCNCC2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C19H25N3O3/c1-13-3-5-15(6-4-13)17-16(14(2)23)18(24)19(25)22(17)12-11-21-9-7-20-8-10-21/h3-6,16-17,20H,7-12H2,1-2H3/p+1/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -2.2636  SlogP: -0.76378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139209  Sterimol/B1: 2.01704  Sterimol/B2: 3.80909  Sterimol/B3: 4.0731
  Sterimol/B4: 9.70581  Sterimol/L: 15.5475 
 
 Surface and Volume Properties
  Accessible surface: 611.303  Positive charged surface: 419.506  Negative charged surface: 191.797  Volume: 346.375
  Hydrophobic surface: 452.456  Hydrophilic surface: 158.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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MMs03144130
PUBCHEM-ZINC04637701