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IBS-ZINC02131424

 MMsINC code: MMs01793007
Type: Neutral
Formula: C19H22N4O4
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(NCC3)C1C(=O)N(C(C)C)C(=O)NC1=O
InChI:   InChI=1/C19H22N4O4/c1-9(2)23-18(25)14(17(24)22-19(23)26)16-15-11(6-7-20-16)12-8-10(27-3)4-5-13(12)21-15/h4-5,8-9,14,16,20-21H,6-7H2,1-3H3,(H,22,24,26)/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.409 g/mol  logS: -3.04461  SlogP: 1.56177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579303  Sterimol/B1: 2.63798  Sterimol/B2: 3.89537  Sterimol/B3: 3.92094
  Sterimol/B4: 6.65492  Sterimol/L: 18.5516 
 
 Surface and Volume Properties
  Accessible surface: 587.892  Positive charged surface: 416.084  Negative charged surface: 167.258  Volume: 337.875
  Hydrophobic surface: 405.893  Hydrophilic surface: 181.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs01793008
IBS-ZINC02131424