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PUBCHEM-ZINC05817571

MMsINC code: MMs03396851

Type: Neutral
Formula: C17H22N4O2
SMILES:   OC(=O)C1NC(c2nc[nH]c2C1)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C17H22N4O2/c1-3-21(4-2)12-7-5-11(6-8-12)15-16-13(18-10-19-16)9-14(20-15)17(22)23/h5-8,10,14-15,20H,3-4,9H2,1-2H3,(H,18,19)(H,22,23)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.6401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.389 g/mol  logS: -2.56488  SlogP: 2.03967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129677  Sterimol/B1: 2.51234  Sterimol/B2: 4.2281  Sterimol/B3: 5.97786
  Sterimol/B4: 6.08505  Sterimol/L: 14.8992 
 
 Surface and Volume Properties
  Accessible surface: 573.875  Positive charged surface: 415.607  Negative charged surface: 158.267  Volume: 306.125
  Hydrophobic surface: 365.084  Hydrophilic surface: 208.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.