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PUBCHEM-ZINC01447650

 MMsINC code: MMs02806583
Type: Neutral
Formula: C25H21N5O
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3NCc2cccnc2)-c2ccccc2)cc1
InChI:   InChI=1/C25H21N5O/c1-31-21-11-9-20(10-12-21)30-16-22(19-7-3-2-4-8-19)23-24(28-17-29-25(23)30)27-15-18-6-5-13-26-14-18/h2-14,16-17H,15H2,1H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.477 g/mol  logS: -6.62681  SlogP: 5.3696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458706  Sterimol/B1: 3.33441  Sterimol/B2: 3.91957  Sterimol/B3: 5.19621
  Sterimol/B4: 6.3812  Sterimol/L: 20.5401 
 
 Surface and Volume Properties
  Accessible surface: 680.461  Positive charged surface: 471.831  Negative charged surface: 204.095  Volume: 398
  Hydrophobic surface: 583.239  Hydrophilic surface: 97.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.