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IBS-ZINC05347918

 MMsINC code: MMs01942757
Type: Neutral
Formula: C25H26N4O2
SMILES:   o1cccc1C1C2=C(Oc3c1ccc1c3cccc1)N=CN(CCN(CC)CC)C2=N
InChI:   InChI=1/C25H26N4O2/c1-3-28(4-2)13-14-29-16-27-25-22(24(29)26)21(20-10-7-15-30-20)19-12-11-17-8-5-6-9-18(17)23(19)31-25/h5-12,15-16,21,26H,3-4,13-14H2,1-2H3/b26-24+/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=79.1106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -7.19502  SlogP: 4.83167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069058  Sterimol/B1: 2.39489  Sterimol/B2: 3.77099  Sterimol/B3: 4.4448
  Sterimol/B4: 10.0704  Sterimol/L: 18.4798 
 
 Surface and Volume Properties
  Accessible surface: 702.602  Positive charged surface: 443.936  Negative charged surface: 247.727  Volume: 408.75
  Hydrophobic surface: 574.325  Hydrophilic surface: 128.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01942758
IBS-ZINC05347918