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IBS-ZINC04812306

 MMsINC code: MMs01895876
Type: Neutral
Formula: C21H29N5O2
SMILES:   O1CCN(CC1)c1nc(cc(n1)N\N=C\c1ccc(OCCCCC)cc1)C
InChI:   InChI=1/C21H29N5O2/c1-3-4-5-12-28-19-8-6-18(7-9-19)16-22-25-20-15-17(2)23-21(24-20)26-10-13-27-14-11-26/h6-9,15-16H,3-5,10-14H2,1-2H3,(H,23,24,25)/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.496 g/mol  logS: -4.96485  SlogP: 3.63662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132287  Sterimol/B1: 2.84788  Sterimol/B2: 3.26249  Sterimol/B3: 3.84049
  Sterimol/B4: 8.991  Sterimol/L: 21.1434 
 
 Surface and Volume Properties
  Accessible surface: 742.254  Positive charged surface: 562.863  Negative charged surface: 179.391  Volume: 391.125
  Hydrophobic surface: 617.569  Hydrophilic surface: 124.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.