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ASINEX-ZINC00708870

 MMsINC code: MMs00150962
Type: Neutral
Formula: C24H21N3O
SMILES:   O=C1C2=C(Nc3c(NC2c2ccncc2)cccc3)CC(C1)c1ccccc1
InChI:   InChI=1/C24H21N3O/c28-22-15-18(16-6-2-1-3-7-16)14-21-23(22)24(17-10-12-25-13-11-17)27-20-9-5-4-8-19(20)26-21/h1-13,18,24,26-27H,14-15H2/t18-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.452 g/mol  logS: -4.16532  SlogP: 5.1566  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15592  Sterimol/B1: 3.8861  Sterimol/B2: 4.6716  Sterimol/B3: 5.117
  Sterimol/B4: 6.35519  Sterimol/L: 15.7376 
 
 Surface and Volume Properties
  Accessible surface: 602.304  Positive charged surface: 402.624  Negative charged surface: 199.68  Volume: 359
  Hydrophobic surface: 517.432  Hydrophilic surface: 84.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.