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PUBCHEM-ZINC00626609

 MMsINC code: MMs02715301
Type: Ionized
Formula: C20H29N2O4+
SMILES:   Oc1ccc(cc1)C1N(CC[NH+](C(C)C)C(C)C)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C20H28N2O4/c1-12(2)21(13(3)4)10-11-22-18(15-6-8-16(24)9-7-15)17(14(5)23)19(25)20(22)26/h6-9,12-13,17-18,24H,10-11H2,1-5H3/p+1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.462 g/mol  logS: -2.82079  SlogP: 0.847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127094  Sterimol/B1: 3.60348  Sterimol/B2: 3.96494  Sterimol/B3: 4.17858
  Sterimol/B4: 8.31738  Sterimol/L: 14.9119 
 
 Surface and Volume Properties
  Accessible surface: 615.638  Positive charged surface: 382.031  Negative charged surface: 233.607  Volume: 370.625
  Hydrophobic surface: 401.487  Hydrophilic surface: 214.151
 
 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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Parent related molecule:


MMs02715295
PUBCHEM-ZINC00626609