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COMGENEX-ZINC06690004

 MMsINC code: MMs01185225
Type: Ionized
Formula: C18H22N3O4-
SMILES:   O1CCCC1Cn1c2c(nc1CNC(=O)CCC)cc(cc2)C(=O)[O-]
InChI:   InChI=1/C18H23N3O4/c1-2-4-17(22)19-10-16-20-14-9-12(18(23)24)6-7-15(14)21(16)11-13-5-3-8-25-13/h6-7,9,13H,2-5,8,10-11H2,1H3,(H,19,22)(H,23,24)/p-1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.391 g/mol  logS: -3.32576  SlogP: 1.5279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105406  Sterimol/B1: 2.32669  Sterimol/B2: 4.23602  Sterimol/B3: 5.27143
  Sterimol/B4: 6.46325  Sterimol/L: 17.0511 
 
 Surface and Volume Properties
  Accessible surface: 578.138  Positive charged surface: 378.632  Negative charged surface: 199.506  Volume: 330.625
  Hydrophobic surface: 391.152  Hydrophilic surface: 186.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs01185224
COMGENEX-ZINC06690004