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NCID-ZINC01660269

 MMsINC code: MMs02297711
Type: Ionized
Formula: C23H27F2N2O+
SMILES:   Fc1ccc(cc1)C(NC(=O)CC1CC2[NH+](C(C1)CC2)C)c1ccc(F)cc1
InChI:   InChI=1/C23H26F2N2O/c1-27-20-10-11-21(27)13-15(12-20)14-22(28)26-23(16-2-6-18(24)7-3-16)17-4-8-19(25)9-5-17/h2-9,15,20-21,23H,10-14H2,1H3,(H,26,28)/p+1/t15-,20+,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.478 g/mol  logS: -4.82538  SlogP: 3.1117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945875  Sterimol/B1: 3.22188  Sterimol/B2: 4.33901  Sterimol/B3: 6.19612
  Sterimol/B4: 6.20745  Sterimol/L: 16.0145 
 
 Surface and Volume Properties
  Accessible surface: 659.454  Positive charged surface: 427.196  Negative charged surface: 232.258  Volume: 379.5
  Hydrophobic surface: 596.304  Hydrophilic surface: 63.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02297710
NCID-ZINC01660269