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IBS-ZINC06759844

 MMsINC code: MMs01970204
Type: Neutral
Formula: C22H28N5+
SMILES:   [NH+]1(CCN(CC1)C=1n2nc(C)c(c2N=C(C=1)C)-c1ccccc1)CC(C)=C
InChI:   InChI=1/C22H27N5/c1-16(2)15-25-10-12-26(13-11-25)20-14-17(3)23-22-21(18(4)24-27(20)22)19-8-6-5-7-9-19/h5-9,14H,1,10-13,15H2,2-4H3/p+1

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Potential Energy
Epot(MMFF94)=119.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.501 g/mol  logS: -4.43854  SlogP: 2.53952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496784  Sterimol/B1: 2.28774  Sterimol/B2: 3.3337  Sterimol/B3: 3.63948
  Sterimol/B4: 9.20659  Sterimol/L: 18.4681 
 
 Surface and Volume Properties
  Accessible surface: 674.239  Positive charged surface: 467.236  Negative charged surface: 207.003  Volume: 384.125
  Hydrophobic surface: 596.694  Hydrophilic surface: 77.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01970205
IBS-ZINC06759844