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PUBCHEM-ZINC06896120

 MMsINC code: MMs03893689
Type: Ionized
Formula: C19H23N2O3+
SMILES:   O(C)c1ccc(cc1)C([NH+]1CCCC1C(O)=O)c1ccncc1C
InChI:   InChI=1/C19H22N2O3/c1-13-12-20-10-9-16(13)18(14-5-7-15(24-2)8-6-14)21-11-3-4-17(21)19(22)23/h5-10,12,17-18H,3-4,11H2,1-2H3,(H,22,23)/p+1/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.404 g/mol  logS: -2.50077  SlogP: 1.71542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247893  Sterimol/B1: 1.969  Sterimol/B2: 3.44983  Sterimol/B3: 6.80139
  Sterimol/B4: 8.13395  Sterimol/L: 14.9336 
 
 Surface and Volume Properties
  Accessible surface: 563.964  Positive charged surface: 410.645  Negative charged surface: 153.318  Volume: 328.5
  Hydrophobic surface: 457.166  Hydrophilic surface: 106.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs03893688
PUBCHEM-ZINC06896120