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IBS-ZINC02206919

 MMsINC code: MMs01802781
Type: Neutral
Formula: C25H29N6+
SMILES:   [nH+]1ccccc1N1CCN(CC1)C=1n2nc(C)c(c2N=C(C=1)CCC)-c1ccccc1
InChI:   InChI=1/C25H28N6/c1-3-9-21-18-23(30-16-14-29(15-17-30)22-12-7-8-13-26-22)31-25(27-21)24(19(2)28-31)20-10-5-4-6-11-20/h4-8,10-13,18H,3,9,14-17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.549 g/mol  logS: -5.51933  SlogP: 4.17942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630647  Sterimol/B1: 2.23557  Sterimol/B2: 3.30587  Sterimol/B3: 4.45763
  Sterimol/B4: 11.0084  Sterimol/L: 19.7262 
 
 Surface and Volume Properties
  Accessible surface: 742.307  Positive charged surface: 534.581  Negative charged surface: 207.726  Volume: 425.875
  Hydrophobic surface: 648.689  Hydrophilic surface: 93.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01802782
IBS-ZINC02206919