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OTAVA-ZINC05511037

 MMsINC code: MMs02599018
Type: Neutral
Formula: C18H24N4O2
SMILES:   OC(=O)c1cnc2c(cc(N(C)C)cc2)c1N1CCN(CC1)CC
InChI:   InChI=1/C18H24N4O2/c1-4-21-7-9-22(10-8-21)17-14-11-13(20(2)3)5-6-16(14)19-12-15(17)18(23)24/h5-6,11-12H,4,7-10H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -2.17158  SlogP: 2.1409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10244  Sterimol/B1: 2.78314  Sterimol/B2: 3.38144  Sterimol/B3: 4.53917
  Sterimol/B4: 9.82937  Sterimol/L: 13.166 
 
 Surface and Volume Properties
  Accessible surface: 551.64  Positive charged surface: 447.306  Negative charged surface: 101.174  Volume: 323.75
  Hydrophobic surface: 420.793  Hydrophilic surface: 130.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.