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IFLAB-ZINC04303783

 MMsINC code: MMs02037301
Type: Ionized
Formula: C23H29FN3O3+
SMILES:   Fc1ccc(N2CC[NH+](CC2)C(CNC(=O)CCC)c2cc3OCOc3cc2)cc1
InChI:   InChI=1/C23H28FN3O3/c1-2-3-23(28)25-15-20(17-4-9-21-22(14-17)30-16-29-21)27-12-10-26(11-13-27)19-7-5-18(24)6-8-19/h4-9,14,20H,2-3,10-13,15-16H2,1H3,(H,25,28)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.501 g/mol  logS: -4.24953  SlogP: 2.0124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534561  Sterimol/B1: 2.61891  Sterimol/B2: 3.3317  Sterimol/B3: 4.30367
  Sterimol/B4: 8.83177  Sterimol/L: 20.5229 
 
 Surface and Volume Properties
  Accessible surface: 701.7  Positive charged surface: 506.405  Negative charged surface: 195.295  Volume: 405.5
  Hydrophobic surface: 564.71  Hydrophilic surface: 136.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02037300
IFLAB-ZINC04303783