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IFLAB-ZINC05153091

 MMsINC code: MMs02074589
Type: Ionized
Formula: C19H24N3O3+
SMILES:   o1cccc1C([NH+]1CCc2c(C1)cccc2)CNC(=O)C(=O)NCC
InChI:   InChI=1/C19H23N3O3/c1-2-20-18(23)19(24)21-12-16(17-8-5-11-25-17)22-10-9-14-6-3-4-7-15(14)13-22/h3-8,11,16H,2,9-10,12-13H2,1H3,(H,20,23)(H,21,24)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -3.60763  SlogP: 0.57607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144485  Sterimol/B1: 3.71506  Sterimol/B2: 4.59875  Sterimol/B3: 5.18103
  Sterimol/B4: 7.46777  Sterimol/L: 15.8534 
 
 Surface and Volume Properties
  Accessible surface: 614.654  Positive charged surface: 418.741  Negative charged surface: 195.913  Volume: 340.625
  Hydrophobic surface: 503.186  Hydrophilic surface: 111.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02074588
IFLAB-ZINC05153091