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ASINEX-ZINC04453669

 MMsINC code: MMs00337758
Type: Ionized
Formula: C17H23N2O4+
SMILES:   O=C1/C(=C(/O)\C)/C(N(CCC[NH2+]CCO)C1=O)c1ccccc1
InChI:   InChI=1/C17H22N2O4/c1-12(21)14-15(13-6-3-2-4-7-13)19(17(23)16(14)22)10-5-8-18-9-11-20/h2-4,6-7,15,18,20-21H,5,8-11H2,1H3/p+1/b14-12-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -1.84384  SlogP: 0.0123  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154734  Sterimol/B1: 2.34445  Sterimol/B2: 4.12828  Sterimol/B3: 6.60332
  Sterimol/B4: 7.06606  Sterimol/L: 14.8559 
 
 Surface and Volume Properties
  Accessible surface: 585.68  Positive charged surface: 395.28  Negative charged surface: 190.4  Volume: 312.875
  Hydrophobic surface: 399.554  Hydrophilic surface: 186.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00337750
ASINEX-ZINC04453669