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PUBCHEM-ZINC05558519

 MMsINC code: MMs03306636
Type: Neutral
Formula: C18H23N5O3
SMILES:   O(C)c1ccc(OC)cc1NC(=O)CN1CCN(CC1)c1ncccn1
InChI:   InChI=1/C18H23N5O3/c1-25-14-4-5-16(26-2)15(12-14)21-17(24)13-22-8-10-23(11-9-22)18-19-6-3-7-20-18/h3-7,12H,8-11,13H2,1-2H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.414 g/mol  logS: -2.96081  SlogP: 1.2545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487464  Sterimol/B1: 2.50954  Sterimol/B2: 3.15247  Sterimol/B3: 4.626
  Sterimol/B4: 9.13348  Sterimol/L: 18.2147 
 
 Surface and Volume Properties
  Accessible surface: 639.61  Positive charged surface: 543.451  Negative charged surface: 96.1581  Volume: 340
  Hydrophobic surface: 557.818  Hydrophilic surface: 81.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs03306637
PUBCHEM-ZINC05558519