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COMGENEX-ZINC06773839

 MMsINC code: MMs01205803
Type: Neutral
Formula: C18H26N4O
SMILES:   O=C(NCCN(C)C)c1cnn(c1CCC)-c1ccccc1C
InChI:   InChI=1/C18H26N4O/c1-5-8-17-15(18(23)19-11-12-21(3)4)13-20-22(17)16-10-7-6-9-14(16)2/h6-7,9-10,13H,5,8,11-12H2,1-4H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.433 g/mol  logS: -2.77366  SlogP: 2.42459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601032  Sterimol/B1: 1.98237  Sterimol/B2: 3.18923  Sterimol/B3: 4.51299
  Sterimol/B4: 8.01974  Sterimol/L: 18.5554 
 
 Surface and Volume Properties
  Accessible surface: 609.459  Positive charged surface: 458.24  Negative charged surface: 151.219  Volume: 330.625
  Hydrophobic surface: 540.194  Hydrophilic surface: 69.265
 
 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


MMs01205804
COMGENEX-ZINC06773839