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CHEMDIV-ZINC05182890

 MMsINC code: MMs00994339
Type: Neutral
Formula: C18H25N5O
SMILES:   O=C1CN(CCN(CC)CC)C(N)=C1c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C18H25N5O/c1-4-22(5-2)8-9-23-11-15(24)16(17(23)19)18-20-13-7-6-12(3)10-14(13)21-18/h6-7,10H,4-5,8-9,11,19H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.432 g/mol  logS: -3.34255  SlogP: 1.72512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0386901  Sterimol/B1: 2.38913  Sterimol/B2: 3.40633  Sterimol/B3: 4.92681
  Sterimol/B4: 6.09699  Sterimol/L: 18.5885 
 
 Surface and Volume Properties
  Accessible surface: 616.224  Positive charged surface: 441.056  Negative charged surface: 175.167  Volume: 334.25
  Hydrophobic surface: 443.974  Hydrophilic surface: 172.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00994340
CHEMDIV-ZINC05182890