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COMGENEX-ZINC06712126

 MMsINC code: MMs01191712
Type: Ionized
Formula: C26H34N3O2+
SMILES:   O1CC[NH+](CC1)CCNC(=O)CC(c1ccc(cc1)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C26H33N3O2/c1-3-29-19-24(22-6-4-5-7-25(22)29)23(21-10-8-20(2)9-11-21)18-26(30)27-12-13-28-14-16-31-17-15-28/h4-11,19,23H,3,12-18H2,1-2H3,(H,27,30)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.577 g/mol  logS: -4.26688  SlogP: 2.78932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118897  Sterimol/B1: 2.15056  Sterimol/B2: 3.24503  Sterimol/B3: 7.99622
  Sterimol/B4: 8.39795  Sterimol/L: 18.8279 
 
 Surface and Volume Properties
  Accessible surface: 745.059  Positive charged surface: 547.025  Negative charged surface: 194.447  Volume: 445.125
  Hydrophobic surface: 643.602  Hydrophilic surface: 101.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01191711
COMGENEX-ZINC06712126