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COMGENEX-ZINC06870309

 MMsINC code: MMs01218308
Type: Neutral
Formula: C20H28N4O
SMILES:   O=C(N1CCN(CC1)CC)c1cnn(c1CCC)-c1ccc(cc1)C
InChI:   InChI=1/C20H28N4O/c1-4-6-19-18(20(25)23-13-11-22(5-2)12-14-23)15-21-24(19)17-9-7-16(3)8-10-17/h7-10,15H,4-6,11-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.471 g/mol  logS: -3.45717  SlogP: 2.91089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991258  Sterimol/B1: 2.30891  Sterimol/B2: 2.86974  Sterimol/B3: 5.45411
  Sterimol/B4: 7.88531  Sterimol/L: 17.5122 
 
 Surface and Volume Properties
  Accessible surface: 628.641  Positive charged surface: 461.454  Negative charged surface: 167.186  Volume: 355.625
  Hydrophobic surface: 541.248  Hydrophilic surface: 87.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01218309
COMGENEX-ZINC06870309