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ASINEX-ZINC01340749

 MMsINC code: MMs00239765
Type: Neutral
Formula: C21H26N4O
SMILES:   O(C)c1ccc(cc1)-c1nn2c(N=C(C=C2N2CC(CC(C2)C)C)C)c1
InChI:   InChI=1/C21H26N4O/c1-14-9-15(2)13-24(12-14)21-10-16(3)22-20-11-19(23-25(20)21)17-5-7-18(26-4)8-6-17/h5-8,10-11,14-15H,9,12-13H2,1-4H3/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=116.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.466 g/mol  logS: -4.7665  SlogP: 4.441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657369  Sterimol/B1: 2.26785  Sterimol/B2: 4.02297  Sterimol/B3: 4.4788
  Sterimol/B4: 9.16042  Sterimol/L: 18.261 
 
 Surface and Volume Properties
  Accessible surface: 639.377  Positive charged surface: 447.927  Negative charged surface: 191.449  Volume: 360.25
  Hydrophobic surface: 548.385  Hydrophilic surface: 90.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.