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COMGENEX-ZINC06689847

 MMsINC code: MMs01185030
Type: Neutral
Formula: C19H26N4O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1)C)CC=C)NCCC
InChI:   InChI=1/C19H26N4O/c1-4-9-21-19(24)23(11-5-2)15-18-20-10-12-22(18)14-17-8-6-7-16(3)13-17/h5-8,10,12-13H,2,4,9,11,14-15H2,1,3H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -2.86332  SlogP: 3.88022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958682  Sterimol/B1: 3.42478  Sterimol/B2: 4.61482  Sterimol/B3: 5.18274
  Sterimol/B4: 6.16658  Sterimol/L: 17.8274 
 
 Surface and Volume Properties
  Accessible surface: 621.8  Positive charged surface: 424.045  Negative charged surface: 197.755  Volume: 346.125
  Hydrophobic surface: 484.263  Hydrophilic surface: 137.537
 
 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.