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ASINEX-ZINC04848519

 MMsINC code: MMs00378899
Type: Neutral
Formula: C26H29N5O
SMILES:   O=C(Nc1cc2nc(n(c2nc1C)Cc1ccccc1)CCCC)NCc1ccccc1
InChI:   InChI=1/C26H29N5O/c1-3-4-15-24-29-23-16-22(30-26(32)27-17-20-11-7-5-8-12-20)19(2)28-25(23)31(24)18-21-13-9-6-10-14-21/h5-14,16H,3-4,15,17-18H2,1-2H3,(H2,27,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.552 g/mol  logS: -6.79451  SlogP: 5.98509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468703  Sterimol/B1: 2.26863  Sterimol/B2: 3.48973  Sterimol/B3: 4.67153
  Sterimol/B4: 11.0853  Sterimol/L: 20.9463 
 
 Surface and Volume Properties
  Accessible surface: 773.488  Positive charged surface: 505.441  Negative charged surface: 268.047  Volume: 436.625
  Hydrophobic surface: 657.072  Hydrophilic surface: 116.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.