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ACROSORGANICS-ZINC02047214

 MMsINC code: MMs00012816
Type: Ionized
Formula: C27H29N6O+
SMILES:   O(CC)c1ccc(cc1)-c1[nH]c2c(n1)cc(cc2)-c1[nH]c2c(n1)cc(N1CC[NH
+](CC1)C)cc2
InChI:   InChI=1/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.57 g/mol  logS: -7.92294  SlogP: 3.5066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0097675  Sterimol/B1: 3.26835  Sterimol/B2: 3.29604  Sterimol/B3: 3.69728
  Sterimol/B4: 8.35923  Sterimol/L: 25.6493 
 
 Surface and Volume Properties
  Accessible surface: 811.007  Positive charged surface: 581.607  Negative charged surface: 229.4  Volume: 453
  Hydrophobic surface: 655.477  Hydrophilic surface: 155.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0
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Parent related molecule:


MMs00012815
ACROSORGANICS-ZINC02047214