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IFLAB-ZINC04583219

 MMsINC code: MMs02061132
Type: Neutral
Formula: C21H27N5O2
SMILES:   O(C(C(=O)N1CCN(CC1)c1nnc(N2CCCC2)cc1)C)c1ccccc1
InChI:   InChI=1/C21H27N5O2/c1-17(28-18-7-3-2-4-8-18)21(27)26-15-13-25(14-16-26)20-10-9-19(22-23-20)24-11-5-6-12-24/h2-4,7-10,17H,5-6,11-16H2,1H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -3.53663  SlogP: 2.1929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683645  Sterimol/B1: 2.8108  Sterimol/B2: 3.79978  Sterimol/B3: 5.01093
  Sterimol/B4: 6.86735  Sterimol/L: 19.5133 
 
 Surface and Volume Properties
  Accessible surface: 673.631  Positive charged surface: 467.532  Negative charged surface: 206.099  Volume: 374.75
  Hydrophobic surface: 552.845  Hydrophilic surface: 120.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.