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COMGENEX-ZINC06871171

 MMsINC code: MMs01218619
Type: Neutral
Formula: C26H35N2O3+
SMILES:   O(C)c1cc2c(cc1OC)CC[NH+](Cc1ccc(cc1)C)C2CNC(=O)C1CCCC1
InChI:   InChI=1/C26H34N2O3/c1-18-8-10-19(11-9-18)17-28-13-12-21-14-24(30-2)25(31-3)15-22(21)23(28)16-27-26(29)20-6-4-5-7-20/h8-11,14-15,20,23H,4-7,12-13,16-17H2,1-3H3,(H,27,29)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.577 g/mol  logS: -5.27026  SlogP: 3.36279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209202  Sterimol/B1: 3.72479  Sterimol/B2: 4.26829  Sterimol/B3: 5.23546
  Sterimol/B4: 9.27139  Sterimol/L: 17.6281 
 
 Surface and Volume Properties
  Accessible surface: 726.133  Positive charged surface: 577.02  Negative charged surface: 149.113  Volume: 438.875
  Hydrophobic surface: 690.715  Hydrophilic surface: 35.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01218620
COMGENEX-ZINC06871171