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COMGENEX-ZINC06690785

 MMsINC code: MMs01186319
Type: Neutral
Formula: C18H23N3O4
SMILES:   O(CCn1c2c(nc1C(NC(=O)C1CCC1)C)cc(cc2)C(O)=O)C
InChI:   InChI=1/C18H23N3O4/c1-11(19-17(22)12-4-3-5-12)16-20-14-10-13(18(23)24)6-7-15(14)21(16)8-9-25-2/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,19,22)(H,23,24)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -2.93987  SlogP: 2.7201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155263  Sterimol/B1: 2.12774  Sterimol/B2: 4.21291  Sterimol/B3: 6.94159
  Sterimol/B4: 8.20031  Sterimol/L: 16.5952 
 
 Surface and Volume Properties
  Accessible surface: 624.087  Positive charged surface: 311.057  Negative charged surface: 148.552  Volume: 333
  Hydrophobic surface: 451.581  Hydrophilic surface: 172.506
 
 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


MMs01186320
COMGENEX-ZINC06690785