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IBS-ZINC05307899

 MMsINC code: MMs01938035
Type: Neutral
Formula: C24H26N4O3
SMILES:   O=C1N2C(=Nc3n(CCCOC)c(cc13)C(=O)Nc1ccc(cc1)C(C)C)C=CC=C2
InChI:   InChI=1/C24H26N4O3/c1-16(2)17-8-10-18(11-9-17)25-23(29)20-15-19-22(27(20)13-6-14-31-3)26-21-7-4-5-12-28(21)24(19)30/h4-5,7-12,15-16H,6,13-14H2,1-3H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=105.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.63286  SlogP: 4.736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272993  Sterimol/B1: 2.15074  Sterimol/B2: 4.3909  Sterimol/B3: 4.80764
  Sterimol/B4: 8.23915  Sterimol/L: 20.3555 
 
 Surface and Volume Properties
  Accessible surface: 719.105  Positive charged surface: 450.016  Negative charged surface: 269.089  Volume: 404
  Hydrophobic surface: 580.38  Hydrophilic surface: 138.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.