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AURORAFEINCHEMIE-ZINC05353473

 MMsINC code: MMs00474899
Type: Neutral
Formula: C19H18N4O3
SMILES:   OC(=O)C(NC(=O)N1CCn2c3c(nc12)cccc3)Cc1ccccc1
InChI:   InChI=1/C19H18N4O3/c24-17(25)15(12-13-6-2-1-3-7-13)21-19(26)23-11-10-22-16-9-5-4-8-14(16)20-18(22)23/h1-9,15H,10-12H2,(H,21,26)(H,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -4.2117  SlogP: 2.52817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203159  Sterimol/B1: 2.25995  Sterimol/B2: 2.61336  Sterimol/B3: 5.73772
  Sterimol/B4: 8.16161  Sterimol/L: 14.4657 
 
 Surface and Volume Properties
  Accessible surface: 589.156  Positive charged surface: 357.316  Negative charged surface: 231.841  Volume: 326.375
  Hydrophobic surface: 453.55  Hydrophilic surface: 135.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00474900
AURORAFEINCHEMIE-ZINC05353473