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PUBCHEM-ZINC05737852

 MMsINC code: MMs03366822
Type: Neutral
Formula: C22H26N6O2
SMILES:   O=C1N=C(N=C2N(NN=C12)Cc1cc(ccc1C)C)C1CCN(CC1)C(=O)C1CC1
InChI:   InChI=1/C22H26N6O2/c1-13-3-4-14(2)17(11-13)12-28-20-18(25-26-28)21(29)24-19(23-20)15-7-9-27(10-8-15)22(30)16-5-6-16/h3-4,11,15-16,26H,5-10,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=109.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.49 g/mol  logS: -4.83697  SlogP: 2.23184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686613  Sterimol/B1: 2.10754  Sterimol/B2: 3.80714  Sterimol/B3: 4.07443
  Sterimol/B4: 9.38035  Sterimol/L: 18.6899 
 
 Surface and Volume Properties
  Accessible surface: 686.383  Positive charged surface: 447.529  Negative charged surface: 238.853  Volume: 390.125
  Hydrophobic surface: 485.19  Hydrophilic surface: 201.193
 
 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.