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CHEMDIV-ZINC06772210

 MMsINC code: MMs01019803
Type: Ionized
Formula: C26H32N3O2+
SMILES:   o1c(nc(C[NH+]2CCC(CC2)C(=O)NCc2ccccc2)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C26H31N3O2/c1-3-20-9-11-23(12-10-20)26-28-24(19(2)31-26)18-29-15-13-22(14-16-29)25(30)27-17-21-7-5-4-6-8-21/h4-12,22H,3,13-18H2,1-2H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1734 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: 0.075949  Sterimol/B1: 2.41992  Sterimol/B2: 3.97732  Sterimol/B3: 4.84691
  Sterimol/B4: 11.4546  Sterimol/L: 19.8979 
 
 Surface and Volume Properties
  Accessible surface: 786.441  Positive charged surface: 538.294  Negative charged surface: 248.147  Volume: 435.5
  Hydrophobic surface: 686.169  Hydrophilic surface: 100.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs01019802
CHEMDIV-ZINC06772210