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IBS-ZINC05071855

 MMsINC code: MMs01921267
Type: Neutral
Formula: C17H23N5O
SMILES:   O(C)c1cc2[nH]c3c(ncnc3NCCN(CC)CC)c2cc1
InChI:   InChI=1/C17H23N5O/c1-4-22(5-2)9-8-18-17-16-15(19-11-20-17)13-7-6-12(23-3)10-14(13)21-16/h6-7,10-11,21H,4-5,8-9H2,1-3H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.405 g/mol  logS: -3.10353  SlogP: 2.8734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271318  Sterimol/B1: 2.31693  Sterimol/B2: 2.36493  Sterimol/B3: 4.86877
  Sterimol/B4: 7.80829  Sterimol/L: 18.9995 
 
 Surface and Volume Properties
  Accessible surface: 610.148  Positive charged surface: 459.526  Negative charged surface: 144.376  Volume: 316.25
  Hydrophobic surface: 449.977  Hydrophilic surface: 160.171
 
 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


MMs01921268
IBS-ZINC05071855