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ASINEX-ZINC00082859

 MMsINC code: MMs00071556
Type: Ionized
Formula: C18H24N3O3+
SMILES:   OC1=C(C(=O)C)C(N(CCN2CC[NH2+]CC2)C1=O)c1ccccc1
InChI:   InChI=1/C18H23N3O3/c1-13(22)15-16(14-5-3-2-4-6-14)21(18(24)17(15)23)12-11-20-9-7-19-8-10-20/h2-6,16,19,23H,7-12H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.408 g/mol  logS: -1.89134  SlogP: -0.0545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157636  Sterimol/B1: 1.969  Sterimol/B2: 4.20853  Sterimol/B3: 6.21466
  Sterimol/B4: 7.14852  Sterimol/L: 14.8096 
 
 Surface and Volume Properties
  Accessible surface: 584.003  Positive charged surface: 421.53  Negative charged surface: 162.473  Volume: 328.125
  Hydrophobic surface: 408.105  Hydrophilic surface: 175.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00071552
ASINEX-ZINC00082859