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IBS-ZINC05148274

 MMsINC code: MMs01924364
Type: Neutral
Formula: C25H25N5O
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1cc2c3c(n(c2cc1)CC)cccc3)CCCC
InChI:   InChI=1/C25H25N5O/c1-3-5-9-19-23-22(18(14-26)24(27)31-25(23)29-28-19)15-11-12-21-17(13-15)16-8-6-7-10-20(16)30(21)4-2/h6-8,10-13,22H,3-5,9,27H2,1-2H3,(H,28,29)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=75.8559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.509 g/mol  logS: -6.93815  SlogP: 5.36465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159335  Sterimol/B1: 2.53702  Sterimol/B2: 4.94986  Sterimol/B3: 5.30582
  Sterimol/B4: 10.8997  Sterimol/L: 14.2637 
 
 Surface and Volume Properties
  Accessible surface: 690.895  Positive charged surface: 424.519  Negative charged surface: 255.832  Volume: 406
  Hydrophobic surface: 453.21  Hydrophilic surface: 237.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.