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IBS-ZINC00527149

 MMsINC code: MMs01746750
Type: Neutral
Formula: C17H20N4O2
SMILES:   O1C(CN(CC1C)c1ncnc2c1[nH]c1cc(OC)ccc12)C
InChI:   InChI=1/C17H20N4O2/c1-10-7-21(8-11(2)23-10)17-16-15(18-9-19-17)13-5-4-12(22-3)6-14(13)20-16/h4-6,9-11,20H,7-8H2,1-3H3/t10-,11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -3.62807  SlogP: 2.7333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326424  Sterimol/B1: 2.71651  Sterimol/B2: 3.98402  Sterimol/B3: 5.19228
  Sterimol/B4: 5.86575  Sterimol/L: 17.2911 
 
 Surface and Volume Properties
  Accessible surface: 565.45  Positive charged surface: 414.411  Negative charged surface: 144.774  Volume: 298.375
  Hydrophobic surface: 418.316  Hydrophilic surface: 147.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.