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PUBCHEM-ZINC06382671

 MMsINC code: MMs03698020
Type: Neutral
Formula: C18H25N7O
SMILES:   O(CCn1nnnc1CN1CCC(CC1)c1[nH]c2cc(ccc2n1)C)C
InChI:   InChI=1/C18H25N7O/c1-13-3-4-15-16(11-13)20-18(19-15)14-5-7-24(8-6-14)12-17-21-22-23-25(17)9-10-26-2/h3-4,11,14H,5-10,12H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.446 g/mol  logS: -2.05713  SlogP: 2.41662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080265  Sterimol/B1: 3.11838  Sterimol/B2: 3.84601  Sterimol/B3: 4.99201
  Sterimol/B4: 6.6578  Sterimol/L: 19.2955 
 
 Surface and Volume Properties
  Accessible surface: 645.092  Positive charged surface: 449.735  Negative charged surface: 161.057  Volume: 345.375
  Hydrophobic surface: 553.028  Hydrophilic surface: 92.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs03698021
PUBCHEM-ZINC06382671