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ASINEX-ZINC01344031

 MMsINC code: MMs00241100
Type: Ionized
Formula: C22H26BrN6O+
SMILES:   Brc1ccc(cc1)C(=O)NC1CC[NH+](CC1)Cc1nnnn1Cc1ccc(cc1)C
InChI:   InChI=1/C22H25BrN6O/c1-16-2-4-17(5-3-16)14-29-21(25-26-27-29)15-28-12-10-20(11-13-28)24-22(30)18-6-8-19(23)9-7-18/h2-9,20H,10-15H2,1H3,(H,24,30)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.395 g/mol  logS: -4.73341  SlogP: 2.30242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051877  Sterimol/B1: 2.35445  Sterimol/B2: 3.21463  Sterimol/B3: 4.45354
  Sterimol/B4: 8.60764  Sterimol/L: 22.3549 
 
 Surface and Volume Properties
  Accessible surface: 744.302  Positive charged surface: 408.522  Negative charged surface: 302.426  Volume: 418.125
  Hydrophobic surface: 641.457  Hydrophilic surface: 102.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00241099
ASINEX-ZINC01344031