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FDA-ZINC03593750

 MMsINC code: MMs01725849
Type: Ionized
Formula: C17H25N2O2+
SMILES:   O=C1NC(=O)CCC1(CC[NH+](CC)CC)c1ccccc1
InChI:   InChI=1/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.399 g/mol  logS: -2.69113  SlogP: 0.6758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283979  Sterimol/B1: 2.28559  Sterimol/B2: 4.99853  Sterimol/B3: 5.58733
  Sterimol/B4: 7.31067  Sterimol/L: 11.6246 
 
 Surface and Volume Properties
  Accessible surface: 535.658  Positive charged surface: 359.651  Negative charged surface: 176.008  Volume: 305.625
  Hydrophobic surface: 384.325  Hydrophilic surface: 151.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01725848
FDA-ZINC03593750