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IFLAB-ZINC04583383

MMsINC code: MMs02061277

Type: Neutral
Formula: C22H30N6O2
SMILES:   O(C)c1ccc(cc1)C(=O)N1CCN(CC1)c1nnc(N2CCN(CC2)CC)cc1
InChI:   InChI=1/C22H30N6O2/c1-3-25-10-12-26(13-11-25)20-8-9-21(24-23-20)27-14-16-28(17-15-27)22(29)18-4-6-19(30-2)7-5-18/h4-9H,3,10-17H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=230.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -3.00454  SlogP: 1.5895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353826  Sterimol/B1: 3.40312  Sterimol/B2: 4.26714  Sterimol/B3: 4.63235
  Sterimol/B4: 5.61933  Sterimol/L: 22.988 
 
 Surface and Volume Properties
  Accessible surface: 713.47  Positive charged surface: 549.579  Negative charged surface: 163.891  Volume: 404.75
  Hydrophobic surface: 588.903  Hydrophilic surface: 124.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02061278
IFLAB-ZINC04583383