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CHEMDIV-ZINC05055849

 MMsINC code: MMs00984495
Type: Ionized
Formula: C26H32N3O2+
SMILES:   o1c(nc(C[NH+]2CC(CCC2)C(=O)NCc2ccccc2)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C26H31N3O2/c1-3-20-11-13-22(14-12-20)26-28-24(19(2)31-26)18-29-15-7-10-23(17-29)25(30)27-16-21-8-5-4-6-9-21/h4-6,8-9,11-14,23H,3,7,10,15-18H2,1-2H3,(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)=44.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -6.43691  SlogP: 3.85649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420146  Sterimol/B1: 2.20704  Sterimol/B2: 3.34661  Sterimol/B3: 4.69774
  Sterimol/B4: 9.01799  Sterimol/L: 22.9266 
 
 Surface and Volume Properties
  Accessible surface: 787.408  Positive charged surface: 533.618  Negative charged surface: 253.79  Volume: 438
  Hydrophobic surface: 687.658  Hydrophilic surface: 99.75
 
 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:


MMs00984494
CHEMDIV-ZINC05055849