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PUBCHEM-ZINC03923060

 MMsINC code: MMs03084652
Type: Neutral
Formula: C17H18N4O4
SMILES:   O1C(CN(c2cc3OCc4n(-c3cc2)ccn4)C1=O)CNC(=O)CC
InChI:   InChI=1/C17H18N4O4/c1-2-16(22)19-8-12-9-21(17(23)25-12)11-3-4-13-14(7-11)24-10-15-18-5-6-20(13)15/h3-7,12H,2,8-10H2,1H3,(H,19,22)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.355 g/mol  logS: -2.41503  SlogP: 1.8825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329714  Sterimol/B1: 2.49111  Sterimol/B2: 4.25051  Sterimol/B3: 4.70792
  Sterimol/B4: 5.00247  Sterimol/L: 20.367 
 
 Surface and Volume Properties
  Accessible surface: 583.706  Positive charged surface: 398.73  Negative charged surface: 184.975  Volume: 308.875
  Hydrophobic surface: 396.282  Hydrophilic surface: 187.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03084653
PUBCHEM-ZINC03923060