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COMGENEX-ZINC06688791

 MMsINC code: MMs01183813
Type: Neutral
Formula: C22H27N5O2
SMILES:   O1CCCC1C(=O)N(Cc1c(n(nc1C)C)C)Cc1nc([nH]c1)-c1ccccc1
InChI:   InChI=1/C22H27N5O2/c1-15-19(16(2)26(3)25-15)14-27(22(28)20-10-7-11-29-20)13-18-12-23-21(24-18)17-8-5-4-6-9-17/h4-6,8-9,12,20H,7,10-11,13-14H2,1-3H3,(H,23,24)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=93.1298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.491 g/mol  logS: -4.28757  SlogP: 4.02684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128933  Sterimol/B1: 3.72614  Sterimol/B2: 4.75913  Sterimol/B3: 6.51072
  Sterimol/B4: 7.31851  Sterimol/L: 15.98 
 
 Surface and Volume Properties
  Accessible surface: 666.836  Positive charged surface: 449.943  Negative charged surface: 216.893  Volume: 393.375
  Hydrophobic surface: 560.551  Hydrophilic surface: 106.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.