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NCID-ZINC05809369

 MMsINC code: MMs02499222
Type: Ionized
Formula: C27H39N3O2+2
SMILES:   O(CC[NH+](CC)CC)c1ccc(cc1)/C(=C/c1ccc(OCC[NH+](CC)CC)cc1)/C#
N
InChI:   InChI=1/C27H37N3O2/c1-5-29(6-2)17-19-31-26-13-9-23(10-14-26)21-25(22-28)24-11-15-27(16-12-24)32-20-18-30(7-3)8-4/h9-16,21H,5-8,17-20H2,1-4H3/p+2/b25-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.628 g/mol  logS: -5.17572  SlogP: 2.35778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335896  Sterimol/B1: 2.3011  Sterimol/B2: 3.70243  Sterimol/B3: 4.78269
  Sterimol/B4: 6.49993  Sterimol/L: 25.2825 
 
 Surface and Volume Properties
  Accessible surface: 837.426  Positive charged surface: 599.106  Negative charged surface: 238.321  Volume: 481.75
  Hydrophobic surface: 654.539  Hydrophilic surface: 182.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Parent related molecule:


MMs02499221
NCID-ZINC05809369