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CHEMDIV-ZINC06737582

 MMsINC code: MMs01005830
Type: Neutral
Formula: C17H20N4O2
SMILES:   o1cccc1CNC(=O)CCc1nc2cccnc2n1CCC
InChI:   InChI=1/C17H20N4O2/c1-2-10-21-15(20-14-6-3-9-18-17(14)21)7-8-16(22)19-12-13-5-4-11-23-13/h3-6,9,11H,2,7-8,10,12H2,1H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -3.6473  SlogP: 3.21607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654816  Sterimol/B1: 2.21865  Sterimol/B2: 3.73048  Sterimol/B3: 4.06379
  Sterimol/B4: 9.21978  Sterimol/L: 17.4147 
 
 Surface and Volume Properties
  Accessible surface: 603.475  Positive charged surface: 397.328  Negative charged surface: 206.148  Volume: 308.875
  Hydrophobic surface: 481.606  Hydrophilic surface: 121.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.