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IFLAB-ZINC05254802

 MMsINC code: MMs02085064
Type: Neutral
Formula: C18H27N5O2
SMILES:   O=C1N(CC(=O)NC(C)(C)C)C(n2nc(cc2C)C)=NC(=C1)CCC
InChI:   InChI=1/C18H27N5O2/c1-7-8-14-10-16(25)22(11-15(24)20-18(4,5)6)17(19-14)23-13(3)9-12(2)21-23/h9-10H,7-8,11H2,1-6H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.447 g/mol  logS: -3.54509  SlogP: 2.14494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747658  Sterimol/B1: 3.45849  Sterimol/B2: 4.03846  Sterimol/B3: 4.11003
  Sterimol/B4: 6.67732  Sterimol/L: 16.8117 
 
 Surface and Volume Properties
  Accessible surface: 609.915  Positive charged surface: 409.046  Negative charged surface: 200.87  Volume: 345.875
  Hydrophobic surface: 452.328  Hydrophilic surface: 157.587
 
 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.