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ANALYTICONDISCOVERY-ZINC04222608

MMsINC code: MMs00031074

Type: Ionized
Formula: C24H39N2O4+
SMILES:   O1CC[NH+](CC1)CCOc1cc(c2c(CC(CC2)C(C(=O)NCCOC)C)c1C)C
InChI:   InChI=1/C24H38N2O4/c1-17-15-23(30-14-10-26-8-12-29-13-9-26)19(3)22-16-20(5-6-21(17)22)18(2)24(27)25-7-11-28-4/h15,18,20H,5-14,16H2,1-4H3,(H,25,27)/p+1/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.586 g/mol  logS: -4.07088  SlogP: 1.10088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400214  Sterimol/B1: 1.9962  Sterimol/B2: 3.35311  Sterimol/B3: 4.18044
  Sterimol/B4: 10.5946  Sterimol/L: 21.0277 
 
 Surface and Volume Properties
  Accessible surface: 765.544  Positive charged surface: 632.436  Negative charged surface: 133.108  Volume: 445.125
  Hydrophobic surface: 674.134  Hydrophilic surface: 91.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs00031073
ANALYTICONDISCOVERY-ZINC04222608