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NCID-ZINC05202689

 MMsINC code: MMs02448221
Type: Ionized
Formula: C27H45N3O+2
SMILES:   O=C(NCC(C(CC)C)(CC[NH+](CC)C)c1c2c(ccc1)cccc2)C[NH+](CC)CC
InChI:   InChI=1/C27H43N3O/c1-7-22(5)27(18-19-29(6)8-2,21-28-26(31)20-30(9-3)10-4)25-17-13-15-23-14-11-12-16-24(23)25/h11-17,22H,7-10,18-21H2,1-6H3,(H,28,31)/p+2/t22-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.677 g/mol  logS: -6.02275  SlogP: 2.0893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18692  Sterimol/B1: 2.44199  Sterimol/B2: 3.56381  Sterimol/B3: 7.43371
  Sterimol/B4: 10.8795  Sterimol/L: 18.1471 
 
 Surface and Volume Properties
  Accessible surface: 776.566  Positive charged surface: 566.315  Negative charged surface: 206.623  Volume: 487.625
  Hydrophobic surface: 610.428  Hydrophilic surface: 166.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs02448220
NCID-ZINC05202689