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IBS-ZINC02326251

 MMsINC code: MMs01833056
Type: Neutral
Formula: C24H26N7S+
SMILES:   S=C(Nc1ccccc1)N(CCc1c2c([nH]c1)cccc2)C(=[NH2+])Nc1nc(cc(n1)C
)C
InChI:   InChI=1/C24H25N7S/c1-16-14-17(2)28-23(27-16)30-22(25)31(24(32)29-19-8-4-3-5-9-19)13-12-18-15-26-21-11-7-6-10-20(18)21/h3-11,14-15,26H,12-13H2,1-2H3,(H,29,32)(H2,25,27,28,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-40.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.587 g/mol  logS: -7.03657  SlogP: 3.04341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121734  Sterimol/B1: 2.3512  Sterimol/B2: 4.42146  Sterimol/B3: 5.50547
  Sterimol/B4: 9.74093  Sterimol/L: 18.2844 
 
 Surface and Volume Properties
  Accessible surface: 739.842  Positive charged surface: 440.417  Negative charged surface: 294.522  Volume: 435.5
  Hydrophobic surface: 581.078  Hydrophilic surface: 158.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01833057
IBS-ZINC02326251