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ANALYTICONDISCOVERY-ZINC04260189

 MMsINC code: MMs00034295
Type: Neutral
Formula: C24H21N5O3
SMILES:   O=C1N2C(CN(CC2)C(=O)c2ccc(cc2)C#N)C(=O)NC1Cc1c2c([nH]c1)cccc
2
InChI:   InChI=1/C24H21N5O3/c25-12-15-5-7-16(8-6-15)23(31)28-9-10-29-21(14-28)22(30)27-20(24(29)32)11-17-13-26-19-4-2-1-3-18(17)19/h1-8,13,20-21,26H,9-11,14H2,(H,27,30)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.464 g/mol  logS: -4.43205  SlogP: 1.43365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617997  Sterimol/B1: 3.15183  Sterimol/B2: 3.67243  Sterimol/B3: 4.32554
  Sterimol/B4: 9.05132  Sterimol/L: 15.5176 
 
 Surface and Volume Properties
  Accessible surface: 659.972  Positive charged surface: 384.44  Negative charged surface: 272.435  Volume: 391.125
  Hydrophobic surface: 420.696  Hydrophilic surface: 239.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.