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ASINEX-ZINC02329395

MMsINC code: MMs00269158

Type: Neutral
Formula: C18H23N5O4
SMILES:   O(CC(O)Cn1c2c(nc1N(C)C)N(C)C(=O)NC2=O)c1ccc(cc1)C
InChI:   InChI=1/C18H23N5O4/c1-11-5-7-13(8-6-11)27-10-12(24)9-23-14-15(19-17(23)21(2)3)22(4)18(26)20-16(14)25/h5-8,12,24H,9-10H2,1-4H3,(H,20,25,26)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.6717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.413 g/mol  logS: -3.43957  SlogP: 1.26342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585798  Sterimol/B1: 3.37399  Sterimol/B2: 4.28884  Sterimol/B3: 5.32273
  Sterimol/B4: 6.06346  Sterimol/L: 18.4851 
 
 Surface and Volume Properties
  Accessible surface: 644.985  Positive charged surface: 473.255  Negative charged surface: 171.729  Volume: 349.125
  Hydrophobic surface: 489.113  Hydrophilic surface: 155.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.