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COMGENEX-ZINC06724381

 MMsINC code: MMs01195013
Type: Ionized
Formula: C26H34N3O2+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)CC(c1ccc(cc1)C)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H33N3O2/c1-20-8-10-21(11-9-20)23(24-19-28(2)25-7-4-3-6-22(24)25)18-26(30)27-12-5-13-29-14-16-31-17-15-29/h3-4,6-11,19,23H,5,12-18H2,1-2H3,(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)=78.0833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.577 g/mol  logS: -4.14144  SlogP: 2.78932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851601  Sterimol/B1: 2.48376  Sterimol/B2: 4.90211  Sterimol/B3: 5.13565
  Sterimol/B4: 10.5104  Sterimol/L: 20.2838 
 
 Surface and Volume Properties
  Accessible surface: 765.236  Positive charged surface: 565.657  Negative charged surface: 198.459  Volume: 442.5
  Hydrophobic surface: 683.384  Hydrophilic surface: 81.852
 
 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:


MMs01195012
COMGENEX-ZINC06724381