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CHEMDIV-ZINC04970247

 MMsINC code: MMs00975671
Type: Neutral
Formula: C25H21N3O
SMILES:   O(C)c1ccc(-n2nc(c3c2c2c(nc3)cccc2)-c2ccc(cc2)CC)cc1
InChI:   InChI=1/C25H21N3O/c1-3-17-8-10-18(11-9-17)24-22-16-26-23-7-5-4-6-21(23)25(22)28(27-24)19-12-14-20(29-2)15-13-19/h4-16H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.463 g/mol  logS: -7.40871  SlogP: 5.81167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329394  Sterimol/B1: 2.7315  Sterimol/B2: 3.81018  Sterimol/B3: 4.59177
  Sterimol/B4: 8.70623  Sterimol/L: 18.4136 
 
 Surface and Volume Properties
  Accessible surface: 655.532  Positive charged surface: 409.777  Negative charged surface: 236.928  Volume: 378.875
  Hydrophobic surface: 585.176  Hydrophilic surface: 70.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.