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PUBCHEM-ZINC06138586

 MMsINC code: MMs03560809
Type: Neutral
Formula: C23H34N4O3
SMILES:   O(CC(=O)N(CCC)CC(=O)Nc1n(nc(c1)C(C)(C)C)-c1cccc(C)c1C)C
InChI:   InChI=1/C23H34N4O3/c1-8-12-26(22(29)15-30-7)14-21(28)24-20-13-19(23(4,5)6)25-27(20)18-11-9-10-16(2)17(18)3/h9-11,13H,8,12,14-15H2,1-7H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=143.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.55 g/mol  logS: -4.34343  SlogP: 3.61014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126234  Sterimol/B1: 2.21871  Sterimol/B2: 4.46626  Sterimol/B3: 7.83084
  Sterimol/B4: 8.55946  Sterimol/L: 17.6922 
 
 Surface and Volume Properties
  Accessible surface: 760.15  Positive charged surface: 524.23  Negative charged surface: 235.92  Volume: 428.5
  Hydrophobic surface: 610.742  Hydrophilic surface: 149.408
 
 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.