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IBS-ZINC02344715

 MMsINC code: MMs01838395
Type: Neutral
Formula: C22H27N5O2
SMILES:   O=C1N(CC(C)=C)C(=O)N(c2nc3n(c12)CC(CN3c1ccc(cc1)CC)C)C
InChI:   InChI=1/C22H27N5O2/c1-6-16-7-9-17(10-8-16)25-12-15(4)13-26-18-19(23-21(25)26)24(5)22(29)27(20(18)28)11-14(2)3/h7-10,15H,2,6,11-13H2,1,3-5H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.491 g/mol  logS: -5.09604  SlogP: 4.08777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455187  Sterimol/B1: 2.87341  Sterimol/B2: 3.43791  Sterimol/B3: 3.82857
  Sterimol/B4: 8.96172  Sterimol/L: 17.7992 
 
 Surface and Volume Properties
  Accessible surface: 672.857  Positive charged surface: 470.921  Negative charged surface: 201.936  Volume: 388.25
  Hydrophobic surface: 511.214  Hydrophilic surface: 161.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.