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ENAMINE-ZINC00637170

 MMsINC code: MMs01234665
Type: Ionized
Formula: C26H33N6O2+
SMILES:   Oc1c(cc(CC)c(O)c1C[NH+]1CCN(CC1)C)-c1n[nH]c(C)c1-c1nc2c(n1C)
cccc2
InChI:   InChI=1/C26H32N6O2/c1-5-17-14-18(25(34)19(24(17)33)15-32-12-10-30(3)11-13-32)23-22(16(2)28-29-23)26-27-20-8-6-7-9-21(20)31(26)4/h6-9,14,33-34H,5,10-13,15H2,1-4H3,(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.59 g/mol  logS: -5.37444  SlogP: 2.86829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838859  Sterimol/B1: 2.23523  Sterimol/B2: 2.29893  Sterimol/B3: 6.51692
  Sterimol/B4: 10.7899  Sterimol/L: 19.5334 
 
 Surface and Volume Properties
  Accessible surface: 757.361  Positive charged surface: 580.894  Negative charged surface: 176.467  Volume: 457.75
  Hydrophobic surface: 609.324  Hydrophilic surface: 148.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:


MMs01234664
ENAMINE-ZINC00637170