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ASINEX-ZINC04849893

 MMsINC code: MMs00380635
Type: Ionized
Formula: C24H31N6O+
SMILES:   O(C)c1ccc(N2CC[NH+](CC2)C(c2ccccc2)c2nnnn2C2CCCC2)cc1
InChI:   InChI=1/C24H30N6O/c1-31-22-13-11-20(12-14-22)28-15-17-29(18-16-28)23(19-7-3-2-4-8-19)24-25-26-27-30(24)21-9-5-6-10-21/h2-4,7-8,11-14,21,23H,5-6,9-10,15-18H2,1H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.553 g/mol  logS: -3.55314  SlogP: 2.4823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720863  Sterimol/B1: 3.26418  Sterimol/B2: 4.59565  Sterimol/B3: 5.8779
  Sterimol/B4: 7.21208  Sterimol/L: 20.4485 
 
 Surface and Volume Properties
  Accessible surface: 714.802  Positive charged surface: 505.651  Negative charged surface: 174.811  Volume: 424.375
  Hydrophobic surface: 659.751  Hydrophilic surface: 55.051
 
 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: 1
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Parent related molecule:


MMs00380634
ASINEX-ZINC04849893