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ASINEX-ZINC00814363

 MMsINC code: MMs00177568
Type: Neutral
Formula: C19H18N4O3
SMILES:   O(CC)c1ccc(NC(=O)C2Nc3n(c4c(n3)cccc4)C(=O)C2)cc1
InChI:   InChI=1/C19H18N4O3/c1-2-26-13-9-7-12(8-10-13)20-18(25)15-11-17(24)23-16-6-4-3-5-14(16)21-19(23)22-15/h3-10,15H,2,11H2,1H3,(H,20,25)(H,21,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -4.88888  SlogP: 2.8981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844416  Sterimol/B1: 3.5318  Sterimol/B2: 3.84285  Sterimol/B3: 4.12124
  Sterimol/B4: 6.90296  Sterimol/L: 17.1961 
 
 Surface and Volume Properties
  Accessible surface: 603.355  Positive charged surface: 372.55  Negative charged surface: 230.805  Volume: 325.375
  Hydrophobic surface: 450.154  Hydrophilic surface: 153.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.