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NCID-ZINC01713259

 MMsINC code: MMs02339812
Type: Tautomer
Formula: C22H30N6
SMILES:   n1c2nc(N)cc(NC(CCCN(CC)CC)C)c2ncc1-c1ccccc1
InChI:   InChI=1/C22H30N6/c1-4-28(5-2)13-9-10-16(3)25-18-14-20(23)27-22-21(18)24-15-19(26-22)17-11-7-6-8-12-17/h6-8,11-12,14-16H,4-5,9-10,13H2,1-3H3,(H3,23,25,26,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.524 g/mol  logS: -4.6424  SlogP: 4.1964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113137  Sterimol/B1: 2.29022  Sterimol/B2: 3.45281  Sterimol/B3: 6.34177
  Sterimol/B4: 9.82125  Sterimol/L: 17.7731 
 
 Surface and Volume Properties
  Accessible surface: 718.398  Positive charged surface: 509.279  Negative charged surface: 203.869  Volume: 394
  Hydrophobic surface: 514.631  Hydrophilic surface: 203.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02339811
NCID-ZINC01713259