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COMGENEX-ZINC06690233

 MMsINC code: MMs01185513
Type: Neutral
Formula: C19H28N4O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)C(C)C)NCC
InChI:   InChI=1/C19H28N4O/c1-6-20-19(24)23(14(2)3)13-18-21-9-10-22(18)12-17-11-15(4)7-8-16(17)5/h7-11,14H,6,12-13H2,1-5H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.46 g/mol  logS: -3.29366  SlogP: 4.02094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.364621  Sterimol/B1: 2.22612  Sterimol/B2: 4.14024  Sterimol/B3: 6.39961
  Sterimol/B4: 8.23738  Sterimol/L: 13.7027 
 
 Surface and Volume Properties
  Accessible surface: 599.333  Positive charged surface: 417.517  Negative charged surface: 181.815  Volume: 348.375
  Hydrophobic surface: 488.077  Hydrophilic surface: 111.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.