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CHEMDIV-ZINC06767492

 MMsINC code: MMs01017117
Type: Neutral
Formula: C17H20N4O2
SMILES:   O(C)c1cc(NC(=O)C2CCN(CC2)c2nccnc2)ccc1
InChI:   InChI=1/C17H20N4O2/c1-23-15-4-2-3-14(11-15)20-17(22)13-5-9-21(10-6-13)16-12-18-7-8-19-16/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.373 g/mol  logS: -1.46294  SlogP: 2.3403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399356  Sterimol/B1: 2.53471  Sterimol/B2: 2.58999  Sterimol/B3: 4.12442
  Sterimol/B4: 4.47448  Sterimol/L: 19.8875 
 
 Surface and Volume Properties
  Accessible surface: 570.767  Positive charged surface: 452.436  Negative charged surface: 118.331  Volume: 303.75
  Hydrophobic surface: 488.056  Hydrophilic surface: 82.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.