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CHEMBRIDGE-ZINC04670802

 MMsINC code: MMs00775594
Type: Ionized
Formula: C23H39N3O4+2
SMILES:   O1CC[NH+](CC1)CCC[NH2+]Cc1cc(OC)c(OCC(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C23H37N3O4/c1-28-22-16-19(17-24-10-5-11-26-12-14-29-15-13-26)8-9-21(22)30-18-23(27)25-20-6-3-2-4-7-20/h8-9,16,20,24H,2-7,10-15,17-18H2,1H3,(H,25,27)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.582 g/mol  logS: -3.21221  SlogP: 0.1579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363466  Sterimol/B1: 2.22356  Sterimol/B2: 2.30085  Sterimol/B3: 6.63249
  Sterimol/B4: 10.3899  Sterimol/L: 24.0204 
 
 Surface and Volume Properties
  Accessible surface: 816.225  Positive charged surface: 693.304  Negative charged surface: 122.921  Volume: 441.875
  Hydrophobic surface: 686.294  Hydrophilic surface: 129.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00775593
CHEMBRIDGE-ZINC04670802