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IFLAB-ZINC04374961

 MMsINC code: MMs02049734
Type: Neutral
Formula: C19H25N7O
SMILES:   OCCN1CCN(CC1)c1nc(NCc2ccccc2)c2c(n1)n(nc2)C
InChI:   InChI=1/C19H25N7O/c1-24-18-16(14-21-24)17(20-13-15-5-3-2-4-6-15)22-19(23-18)26-9-7-25(8-10-26)11-12-27/h2-6,14,27H,7-13H2,1H3,(H,20,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.457 g/mol  logS: -3.47793  SlogP: 1.7153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680155  Sterimol/B1: 2.28685  Sterimol/B2: 3.75906  Sterimol/B3: 3.86821
  Sterimol/B4: 10.2912  Sterimol/L: 17.7499 
 
 Surface and Volume Properties
  Accessible surface: 663.746  Positive charged surface: 523.132  Negative charged surface: 135.053  Volume: 358.375
  Hydrophobic surface: 541.722  Hydrophilic surface: 122.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02049735
IFLAB-ZINC04374961