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IBS-ZINC05246389

 MMsINC code: MMs01934112
Type: Neutral
Formula: C25H27N5O
SMILES:   OCCN1CCN(CC1)C=1n2nc(C)c(c2N=C(C=1)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H27N5O/c1-19-24(21-10-6-3-7-11-21)25-26-22(20-8-4-2-5-9-20)18-23(30(25)27-19)29-14-12-28(13-15-29)16-17-31/h2-11,18,31H,12-17H2,1H3

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Potential Energy
Epot(MMFF94)=193.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -5.50775  SlogP: 3.40122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458363  Sterimol/B1: 2.06284  Sterimol/B2: 3.15185  Sterimol/B3: 3.98659
  Sterimol/B4: 12.5725  Sterimol/L: 18.5361 
 
 Surface and Volume Properties
  Accessible surface: 716.986  Positive charged surface: 490.15  Negative charged surface: 226.836  Volume: 411.625
  Hydrophobic surface: 637.531  Hydrophilic surface: 79.455
 
 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


MMs01934113
IBS-ZINC05246389