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COMGENEX-ZINC06688248

 MMsINC code: MMs01183134
Type: Neutral
Formula: C26H28N4O
SMILES:   O=C(N(Cc1n(nc(c1)C)C)CCc1c2c([nH]c1)cccc2)C1(CC1)c1ccccc1
InChI:   InChI=1/C26H28N4O/c1-19-16-22(29(2)28-19)18-30(15-12-20-17-27-24-11-7-6-10-23(20)24)25(31)26(13-14-26)21-8-4-3-5-9-21/h3-11,16-17,27H,12-15,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -4.47152  SlogP: 5.13849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10027  Sterimol/B1: 2.2015  Sterimol/B2: 4.19522  Sterimol/B3: 4.2392
  Sterimol/B4: 9.12075  Sterimol/L: 17.0019 
 
 Surface and Volume Properties
  Accessible surface: 643.022  Positive charged surface: 400.019  Negative charged surface: 238.915  Volume: 418.625
  Hydrophobic surface: 516.611  Hydrophilic surface: 126.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.