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ASINEX-ZINC01335665

 MMsINC code: MMs00238542
Type: Neutral
Formula: C24H31ClN7+
SMILES:   Clc1cc(N2CC[NH+](CC2)C(c2cccnc2)c2nnnn2C2CCCCC2)c(cc1)C
InChI:   InChI=1/C24H30ClN7/c1-18-9-10-20(25)16-22(18)30-12-14-31(15-13-30)23(19-6-5-11-26-17-19)24-27-28-29-32(24)21-7-3-2-4-8-21/h5-6,9-11,16-17,21,23H,2-4,7-8,12-15H2,1H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.014 g/mol  logS: -3.6546  SlogP: 3.22062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100123  Sterimol/B1: 2.96281  Sterimol/B2: 3.08816  Sterimol/B3: 6.67389
  Sterimol/B4: 8.909  Sterimol/L: 18.9069 
 
 Surface and Volume Properties
  Accessible surface: 715.047  Positive charged surface: 457.16  Negative charged surface: 223.944  Volume: 446.125
  Hydrophobic surface: 649.705  Hydrophilic surface: 65.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00238543
ASINEX-ZINC01335665