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COMGENEX-ZINC06696918

 MMsINC code: MMs01188822
Type: Neutral
Formula: C18H23N3O4
SMILES:   O1CCCC1Cn1c2c(nc1CCNC(=O)CC)cc(cc2)C(O)=O
InChI:   InChI=1/C18H23N3O4/c1-2-17(22)19-8-7-16-20-14-10-12(18(23)24)5-6-15(14)21(16)11-13-4-3-9-25-13/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,19,22)(H,23,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -2.61156  SlogP: 2.24857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855246  Sterimol/B1: 2.42837  Sterimol/B2: 3.915  Sterimol/B3: 4.93956
  Sterimol/B4: 7.68245  Sterimol/L: 18.3501 
 
 Surface and Volume Properties
  Accessible surface: 622.439  Positive charged surface: 442.215  Negative charged surface: 180.224  Volume: 332.375
  Hydrophobic surface: 430.81  Hydrophilic surface: 191.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01188823
COMGENEX-ZINC06696918