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ASINEX-ZINC04969539

 MMsINC code: MMs00418536
Type: Tautomer
Formula: C21H29N5
SMILES:   n12nc(cc1N=C(C=C2NCCCN(CC)CC)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H29N5/c1-5-25(6-2)13-7-12-22-20-14-17(4)23-21-15-19(24-26(20)21)18-10-8-16(3)9-11-18/h8-11,14-15,22H,5-7,12-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.498 g/mol  logS: -4.65548  SlogP: 4.08442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287324  Sterimol/B1: 2.16541  Sterimol/B2: 5.20147  Sterimol/B3: 5.27697
  Sterimol/B4: 8.018  Sterimol/L: 19.3953 
 
 Surface and Volume Properties
  Accessible surface: 694.512  Positive charged surface: 471.911  Negative charged surface: 222.6  Volume: 374.75
  Hydrophobic surface: 595.861  Hydrophilic surface: 98.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00418535
ASINEX-ZINC04969539