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NIH-ZINC04374378

 MMsINC code: MMs02534752
Type: Ionized
Formula: C24H31FN3O4+
SMILES:   Fc1cc(ccc1)C(=O)NC1CC[NH+](CC1)CC(=O)Nc1cc(OCC)ccc1OCC
InChI:   InChI=1/C24H30FN3O4/c1-3-31-20-8-9-22(32-4-2)21(15-20)27-23(29)16-28-12-10-19(11-13-28)26-24(30)17-6-5-7-18(25)14-17/h5-9,14-15,19H,3-4,10-13,16H2,1-2H3,(H,26,30)(H,27,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.527 g/mol  logS: -5.00348  SlogP: 2.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408817  Sterimol/B1: 2.12248  Sterimol/B2: 4.077  Sterimol/B3: 4.29696
  Sterimol/B4: 12.1055  Sterimol/L: 20.9056 
 
 Surface and Volume Properties
  Accessible surface: 800.529  Positive charged surface: 554.128  Negative charged surface: 246.401  Volume: 434.125
  Hydrophobic surface: 659.283  Hydrophilic surface: 141.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02534751
NIH-ZINC04374378