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CHEMDIV-ZINC04918968

 MMsINC code: MMs00967093
Type: Neutral
Formula: C25H27N5O
SMILES:   O=C(NCc1ncccc1)CCc1c(c2c(nc1C)n(nc2C)-c1ccc(cc1)C)C
InChI:   InChI=1/C25H27N5O/c1-16-8-10-21(11-9-16)30-25-24(19(4)29-30)17(2)22(18(3)28-25)12-13-23(31)27-15-20-7-5-6-14-26-20/h5-11,14H,12-13,15H2,1-4H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -5.69121  SlogP: 4.56455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696082  Sterimol/B1: 2.42003  Sterimol/B2: 3.69771  Sterimol/B3: 4.88259
  Sterimol/B4: 9.14079  Sterimol/L: 21.4628 
 
 Surface and Volume Properties
  Accessible surface: 753.202  Positive charged surface: 469.288  Negative charged surface: 277.663  Volume: 416.75
  Hydrophobic surface: 672.323  Hydrophilic surface: 80.879
 
 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.