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NCID-ZINC01574053

 MMsINC code: MMs02233311
Type: Ionized
Formula: C30H44N6+2
SMILES:   [NH+](CCNc1cc(nc2c1ccc1c2ccc2c1nc(cc2NCC[NH+](CC)CC)C)C)(CC)
CC
InChI:   InChI=1/C30H42N6/c1-7-35(8-2)17-15-31-27-19-21(5)33-29-23-12-14-26-28(32-16-18-36(9-3)10-4)20-22(6)34-30(26)24(23)11-13-25(27)29/h11-14,19-20H,7-10,15-18H2,1-6H3,(H,31,33)(H,32,34)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.724 g/mol  logS: -5.71538  SlogP: 3.22624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240857  Sterimol/B1: 1.969  Sterimol/B2: 4.81241  Sterimol/B3: 6.15485
  Sterimol/B4: 8.0519  Sterimol/L: 25.5291 
 
 Surface and Volume Properties
  Accessible surface: 914.847  Positive charged surface: 671.431  Negative charged surface: 225.463  Volume: 534.875
  Hydrophobic surface: 754.188  Hydrophilic surface: 160.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: 0
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Parent related molecule:


MMs02233309
NCID-ZINC01574053