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CHEMBLOCK-ZINC01064324

 MMsINC code: MMs00512347
Type: Neutral
Formula: C24H22N2O
SMILES:   O=C(NCc1cccnc1)C1(C2c3c(C(C1)c1c2cccc1)cccc3)C
InChI:   InChI=1/C24H22N2O/c1-24(23(27)26-15-16-7-6-12-25-14-16)13-21-17-8-2-4-10-19(17)22(24)20-11-5-3-9-18(20)21/h2-12,14,21-22H,13,15H2,1H3,(H,26,27)/t21-,22+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.453 g/mol  logS: -4.399  SlogP: 4.6516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154918  Sterimol/B1: 2.20657  Sterimol/B2: 3.35443  Sterimol/B3: 4.955
  Sterimol/B4: 8.46273  Sterimol/L: 16.1855 
 
 Surface and Volume Properties
  Accessible surface: 615.599  Positive charged surface: 400.11  Negative charged surface: 215.489  Volume: 355.375
  Hydrophobic surface: 559.987  Hydrophilic surface: 55.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.