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PUBCHEM-ZINC06501444

 MMsINC code: MMs03770746
Type: Neutral
Formula: C23H36N6O3
SMILES:   OCCCN(C(CCC)C(=O)NCCC(C)C)C(=O)Cn1nc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C23H36N6O3/c1-5-7-20(23(32)24-13-12-17(2)3)28(14-6-15-30)21(31)16-29-26-22(25-27-29)19-10-8-18(4)9-11-19/h8-11,17,20,30H,5-7,12-16H2,1-4H3,(H,24,32)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.58 g/mol  logS: -5.23105  SlogP: 2.45692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126461  Sterimol/B1: 1.99338  Sterimol/B2: 5.27988  Sterimol/B3: 7.78142
  Sterimol/B4: 10.9572  Sterimol/L: 19.0867 
 
 Surface and Volume Properties
  Accessible surface: 825.884  Positive charged surface: 555.833  Negative charged surface: 270.051  Volume: 449.75
  Hydrophobic surface: 599.614  Hydrophilic surface: 226.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.