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ENAMINE-ZINC05072475

 MMsINC code: MMs01583554
Type: Neutral
Formula: C19H21N4O3+
SMILES:   O(Cc1[nH+]c2c([nH]1)cc(cc2)C1=NNC(O)CC1C)c1ccccc1O
InChI:   InChI=1/C19H20N4O3/c1-11-8-18(25)22-23-19(11)12-6-7-13-14(9-12)21-17(20-13)10-26-16-5-3-2-4-15(16)24/h2-7,9,11,18,22,24-25H,8,10H2,1H3,(H,20,21)/p+1/t11-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.402 g/mol  logS: -3.2778  SlogP: 2.1849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359038  Sterimol/B1: 2.41759  Sterimol/B2: 2.50451  Sterimol/B3: 4.78467
  Sterimol/B4: 6.211  Sterimol/L: 19.4738 
 
 Surface and Volume Properties
  Accessible surface: 631.526  Positive charged surface: 424.089  Negative charged surface: 207.437  Volume: 334.25
  Hydrophobic surface: 402.974  Hydrophilic surface: 228.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs01583555
ENAMINE-ZINC05072475