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NCID-ZINC01660248

 MMsINC code: MMs02297691
Type: Ionized
Formula: C23H26F2NO+
SMILES:   Fc1ccc(cc1)C(OCC=C1CC2[NH+](C(C1)CC2)C)c1ccc(F)cc1
InChI:   InChI=1/C23H25F2NO/c1-26-21-10-11-22(26)15-16(14-21)12-13-27-23(17-2-6-19(24)7-3-17)18-4-8-20(25)9-5-18/h2-9,12,21-23H,10-11,13-15H2,1H3/p+1/b16-12-/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.463 g/mol  logS: -4.71291  SlogP: 3.9322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093514  Sterimol/B1: 3.45079  Sterimol/B2: 4.60256  Sterimol/B3: 5.29791
  Sterimol/B4: 6.03892  Sterimol/L: 17.0264 
 
 Surface and Volume Properties
  Accessible surface: 643.465  Positive charged surface: 428.517  Negative charged surface: 214.948  Volume: 370.125
  Hydrophobic surface: 598.773  Hydrophilic surface: 44.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02297690
NCID-ZINC01660248