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IFLAB-ZINC05152943

 MMsINC code: MMs02074329
Type: Ionized
Formula: C24H27N2O2+
SMILES:   o1cccc1C([NH+]1CCc2c(C1)cccc2)CNC(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C24H26N2O2/c1-17-9-10-20(14-18(17)2)24(27)25-15-22(23-8-5-13-28-23)26-12-11-19-6-3-4-7-21(19)16-26/h3-10,13-14,22H,11-12,15-16H2,1-2H3,(H,25,27)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.492 g/mol  logS: -5.82359  SlogP: 3.37061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948813  Sterimol/B1: 3.59083  Sterimol/B2: 4.75334  Sterimol/B3: 5.55514
  Sterimol/B4: 7.44802  Sterimol/L: 15.4188 
 
 Surface and Volume Properties
  Accessible surface: 665.937  Positive charged surface: 422.203  Negative charged surface: 243.734  Volume: 386.875
  Hydrophobic surface: 634.137  Hydrophilic surface: 31.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02074328
IFLAB-ZINC05152943