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IBS-ZINC05207693

 MMsINC code: MMs01930622
Type: Ionized
Formula: C24H33N6O+
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CC[NH+]1CCN(CC1)c1ncccc1)CCCC
InChI:   InChI=1/C24H32N6O/c1-3-4-8-24(31)26-19-9-10-21-20(18-19)27-23(28(21)2)11-13-29-14-16-30(17-15-29)22-7-5-6-12-25-22/h5-7,9-10,12,18H,3-4,8,11,13-17H2,1-2H3,(H,26,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.569 g/mol  logS: -3.80431  SlogP: 2.40377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256217  Sterimol/B1: 2.1216  Sterimol/B2: 3.51254  Sterimol/B3: 3.92853
  Sterimol/B4: 10.1451  Sterimol/L: 24.4975 
 
 Surface and Volume Properties
  Accessible surface: 785.613  Positive charged surface: 606.478  Negative charged surface: 179.135  Volume: 437.375
  Hydrophobic surface: 653.229  Hydrophilic surface: 132.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01930621
IBS-ZINC05207693