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NCID-ZINC01605706

 MMsINC code: MMs02257878
Type: Neutral
Formula: C17H23N5O2
SMILES:   O(C(=O)c1ccc(Nc2nc(ncc2)N)cc1)CCN(CC)CC
InChI:   InChI=1/C17H23N5O2/c1-3-22(4-2)11-12-24-16(23)13-5-7-14(8-6-13)20-15-9-10-19-17(18)21-15/h5-10H,3-4,11-12H2,1-2H3,(H3,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.404 g/mol  logS: -3.47598  SlogP: 2.301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382104  Sterimol/B1: 2.44735  Sterimol/B2: 4.36257  Sterimol/B3: 5.28687
  Sterimol/B4: 5.5847  Sterimol/L: 17.4187 
 
 Surface and Volume Properties
  Accessible surface: 619.049  Positive charged surface: 447.327  Negative charged surface: 171.722  Volume: 326.5
  Hydrophobic surface: 419.663  Hydrophilic surface: 199.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02257879
NCID-ZINC01605706