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ASINEX-ZINC04967481

 MMsINC code: MMs00416307
Type: Neutral
Formula: C24H28N4O3
SMILES:   O=C1N=C2N(C=CC=C2)C(C1)(C(=O)N(CC(=O)NC1CCCC1)c1ccccc1C)C
InChI:   InChI=1/C24H28N4O3/c1-17-9-3-6-12-19(17)27(16-22(30)25-18-10-4-5-11-18)23(31)24(2)15-21(29)26-20-13-7-8-14-28(20)24/h3,6-9,12-14,18H,4-5,10-11,15-16H2,1-2H3,(H,25,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.6038  SlogP: 2.85982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11464  Sterimol/B1: 2.07504  Sterimol/B2: 3.74676  Sterimol/B3: 6.69531
  Sterimol/B4: 9.72835  Sterimol/L: 16.3653 
 
 Surface and Volume Properties
  Accessible surface: 662.263  Positive charged surface: 413.644  Negative charged surface: 248.62  Volume: 403.75
  Hydrophobic surface: 552.054  Hydrophilic surface: 110.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.