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IFLAB-ZINC04303843

 MMsINC code: MMs02037355
Type: Neutral
Formula: C22H28N6O3
SMILES:   O=C1N(CC(=O)N)C(=O)N(c2nc3n(c12)CC(CN3c1ccc(cc1)CCCC)C)C
InChI:   InChI=1/C22H28N6O3/c1-4-5-6-15-7-9-16(10-8-15)26-11-14(2)12-27-18-19(24-21(26)27)25(3)22(31)28(20(18)30)13-17(23)29/h7-10,14H,4-6,11-13H2,1-3H3,(H2,23,29)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.505 g/mol  logS: -5.89186  SlogP: 2.77717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318336  Sterimol/B1: 2.232  Sterimol/B2: 3.85006  Sterimol/B3: 4.52321
  Sterimol/B4: 8.91174  Sterimol/L: 20.7534 
 
 Surface and Volume Properties
  Accessible surface: 714.778  Positive charged surface: 514.35  Negative charged surface: 200.428  Volume: 401.875
  Hydrophobic surface: 475.899  Hydrophilic surface: 238.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.