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ASINEX-ZINC00625671

 MMsINC code: MMs00142380
Type: Neutral
Formula: C21H27N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCc1ccccc1)NC1CCCCC1)C
InChI:   InChI=1/C21H27N5O2/c1-24-18-17(19(27)25(2)21(24)28)26(14-13-15-9-5-3-6-10-15)20(23-18)22-16-11-7-4-8-12-16/h3,5-6,9-10,16H,4,7-8,11-14H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.34765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -4.38704  SlogP: 3.77857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536585  Sterimol/B1: 2.59478  Sterimol/B2: 2.82534  Sterimol/B3: 3.95444
  Sterimol/B4: 11.8601  Sterimol/L: 15.9049 
 
 Surface and Volume Properties
  Accessible surface: 663.126  Positive charged surface: 494.186  Negative charged surface: 168.94  Volume: 376.75
  Hydrophobic surface: 579.733  Hydrophilic surface: 83.393
 
 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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Ions/Tautomers related molecules: no related molecules available.