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COMGENEX-ZINC04157244

 MMsINC code: MMs01129678
Type: Neutral
Formula: C26H25N3O2
SMILES:   O(C(=O)c1ccccc1)c1ccc(cc1)-c1nc2n(C=CC=C2)c1NC1CCCCC1
InChI:   InChI=1/C26H25N3O2/c30-26(20-9-3-1-4-10-20)31-22-16-14-19(15-17-22)24-25(27-21-11-5-2-6-12-21)29-18-8-7-13-23(29)28-24/h1,3-4,7-10,13-18,21,27H,2,5-6,11-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -6.70382  SlogP: 6.0114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289611  Sterimol/B1: 3.15019  Sterimol/B2: 3.41693  Sterimol/B3: 4.48764
  Sterimol/B4: 7.58476  Sterimol/L: 19.9024 
 
 Surface and Volume Properties
  Accessible surface: 706.731  Positive charged surface: 421.273  Negative charged surface: 285.458  Volume: 405.5
  Hydrophobic surface: 659.153  Hydrophilic surface: 47.578
 
 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.