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IBS-ZINC02131230

 MMsINC code: MMs01792952
Type: Neutral
Formula: C19H20N4O4
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(NCC3)C1C(=O)N(CC=C)C(=O)NC1=O
InChI:   InChI=1/C19H20N4O4/c1-3-8-23-18(25)14(17(24)22-19(23)26)16-15-11(6-7-20-16)12-9-10(27-2)4-5-13(12)21-15/h3-5,9,14,16,20-21H,1,6-8H2,2H3,(H,22,24,26)/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.393 g/mol  logS: -2.88642  SlogP: 1.33937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649899  Sterimol/B1: 3.55266  Sterimol/B2: 3.83488  Sterimol/B3: 4.0084
  Sterimol/B4: 6.00603  Sterimol/L: 18.8883 
 
 Surface and Volume Properties
  Accessible surface: 598.672  Positive charged surface: 406.559  Negative charged surface: 186.269  Volume: 333.625
  Hydrophobic surface: 393.333  Hydrophilic surface: 205.339
 
 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


MMs01792953
IBS-ZINC02131230