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PUBCHEM-ZINC00215936

 MMsINC code: MMs02640765
Type: Neutral
Formula: C18H20N4O2
SMILES:   O=C(NCC(=O)N1CCN(CC1)c1ccccc1)c1ccncc1
InChI:   InChI=1/C18H20N4O2/c23-17(14-20-18(24)15-6-8-19-9-7-15)22-12-10-21(11-13-22)16-4-2-1-3-5-16/h1-9H,10-14H2,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.384 g/mol  logS: -2.21004  SlogP: 1.1602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406836  Sterimol/B1: 2.22549  Sterimol/B2: 3.46976  Sterimol/B3: 4.40376
  Sterimol/B4: 5.09312  Sterimol/L: 19.3305 
 
 Surface and Volume Properties
  Accessible surface: 585.985  Positive charged surface: 400.154  Negative charged surface: 185.831  Volume: 313.875
  Hydrophobic surface: 481.414  Hydrophilic surface: 104.571
 
 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.