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COMGENEX-ZINC06695383

 MMsINC code: MMs01186991
Type: Neutral
Formula: C21H30N4O
SMILES:   O=C(N1CCN(CC1)C)c1c(n(nc1C(C)C)-c1ccccc1)C(C)C
InChI:   InChI=1/C21H30N4O/c1-15(2)19-18(21(26)24-13-11-23(5)12-14-24)20(16(3)4)25(22-19)17-9-7-6-8-10-17/h6-10,15-16H,11-14H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -3.05952  SlogP: 3.5067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224623  Sterimol/B1: 2.90517  Sterimol/B2: 3.23113  Sterimol/B3: 5.56056
  Sterimol/B4: 8.58175  Sterimol/L: 15.4507 
 
 Surface and Volume Properties
  Accessible surface: 612.25  Positive charged surface: 435.239  Negative charged surface: 177.011  Volume: 369.25
  Hydrophobic surface: 518.437  Hydrophilic surface: 93.813
 
 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


MMs01186992
COMGENEX-ZINC06695383