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IBS-ZINC05343851

 MMsINC code: MMs01940846
Type: Ionized
Formula: C24H28N3O3+
SMILES:   O1CC[NH+](CC1)CCCN\C=C/1\c2c(cccc2)C(=O)N(c2ccccc2C)C\1=O
InChI:   InChI=1/C24H27N3O3/c1-18-7-2-5-10-22(18)27-23(28)20-9-4-3-8-19(20)21(24(27)29)17-25-11-6-12-26-13-15-30-16-14-26/h2-5,7-10,17,25H,6,11-16H2,1H3/p+1/b21-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -4.33491  SlogP: 1.41772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531758  Sterimol/B1: 2.28176  Sterimol/B2: 3.8701  Sterimol/B3: 6.16586
  Sterimol/B4: 7.45939  Sterimol/L: 20.4738 
 
 Surface and Volume Properties
  Accessible surface: 710.183  Positive charged surface: 491.639  Negative charged surface: 218.544  Volume: 408
  Hydrophobic surface: 614.264  Hydrophilic surface: 95.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01940843
IBS-ZINC05343851