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IFLAB-ZINC04354908

 MMsINC code: MMs02046104
Type: Neutral
Formula: C19H24N6O
SMILES:   O1CCN(CC1)CCCNc1ncnc2n(ncc12)-c1ccc(cc1)C
InChI:   InChI=1/C19H24N6O/c1-15-3-5-16(6-4-15)25-19-17(13-23-25)18(21-14-22-19)20-7-2-8-24-9-11-26-12-10-24/h3-6,13-14H,2,7-12H2,1H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.442 g/mol  logS: -4.02561  SlogP: 2.25812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013748  Sterimol/B1: 3.11446  Sterimol/B2: 3.18427  Sterimol/B3: 4.08526
  Sterimol/B4: 4.79222  Sterimol/L: 21.894 
 
 Surface and Volume Properties
  Accessible surface: 657.654  Positive charged surface: 508.697  Negative charged surface: 142.705  Volume: 350.25
  Hydrophobic surface: 559.436  Hydrophilic surface: 98.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02046105
IFLAB-ZINC04354908