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CHEMDIV-ZINC03035586

 MMsINC code: MMs00906145
Type: Neutral
Formula: C25H27N5O
SMILES:   O=C(NCc1cccnc1)c1c2n(nc1)C(C)=C(Cc1c(cc(cc1C)C)C)C(=N2)C
InChI:   InChI=1/C25H27N5O/c1-15-9-16(2)21(17(3)10-15)11-22-18(4)29-24-23(14-28-30(24)19(22)5)25(31)27-13-20-7-6-8-26-12-20/h6-10,12,14H,11,13H2,1-5H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -5.13337  SlogP: 4.97943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625505  Sterimol/B1: 2.25093  Sterimol/B2: 4.11233  Sterimol/B3: 4.73445
  Sterimol/B4: 9.03908  Sterimol/L: 20.0123 
 
 Surface and Volume Properties
  Accessible surface: 708.057  Positive charged surface: 462.547  Negative charged surface: 245.51  Volume: 412.625
  Hydrophobic surface: 619.12  Hydrophilic surface: 88.937
 
 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.