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IBS-ZINC05516290

 MMsINC code: MMs01954506
Type: Ionized
Formula: C23H27FN3O+
SMILES:   Fc1ccc(N2CC[NH+](CC2)C(C(=O)c2c3c([nH]c2C)cc(cc3)C)C)cc1
InChI:   InChI=1/C23H26FN3O/c1-15-4-9-20-21(14-15)25-16(2)22(20)23(28)17(3)26-10-12-27(13-11-26)19-7-5-18(24)6-8-19/h4-9,14,17,25H,10-13H2,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.487 g/mol  logS: -5.13328  SlogP: 2.90014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17096  Sterimol/B1: 2.21764  Sterimol/B2: 4.41901  Sterimol/B3: 4.50548
  Sterimol/B4: 9.04738  Sterimol/L: 17.3714 
 
 Surface and Volume Properties
  Accessible surface: 649.477  Positive charged surface: 403.608  Negative charged surface: 242.99  Volume: 384.375
  Hydrophobic surface: 562.362  Hydrophilic surface: 87.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01954505
IBS-ZINC05516290