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NCID-ZINC01560350

 MMsINC code: MMs02222803
Type: Neutral
Formula: C19H25N5O
SMILES:   Oc1ccc(Nc2ncnc3[nH]c(C)c(c23)C)cc1CN(CC)CC
InChI:   InChI=1/C19H25N5O/c1-5-24(6-2)10-14-9-15(7-8-16(14)25)23-19-17-12(3)13(4)22-18(17)20-11-21-19/h7-9,11,25H,5-6,10H2,1-4H3,(H2,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.443 g/mol  logS: -4.38406  SlogP: 4.13214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319498  Sterimol/B1: 2.2475  Sterimol/B2: 3.941  Sterimol/B3: 4.05319
  Sterimol/B4: 6.36805  Sterimol/L: 17.9323 
 
 Surface and Volume Properties
  Accessible surface: 616.089  Positive charged surface: 437.531  Negative charged surface: 172.249  Volume: 342.875
  Hydrophobic surface: 440.496  Hydrophilic surface: 175.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02222804
NCID-ZINC01560350