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ASINEX-ZINC00848780

 MMsINC code: MMs00191305
Type: Ionized
Formula: C25H29FN3O+
SMILES:   Fc1ccc(cc1)C(=O)N(CCc1c2c([nH]c1)cccc2)C1CC2[NH+](C(C1)CC2)C
InChI:   InChI=1/C25H28FN3O/c1-28-20-10-11-21(28)15-22(14-20)29(25(30)17-6-8-19(26)9-7-17)13-12-18-16-27-24-5-3-2-4-23(18)24/h2-9,16,20-22,27H,10-15H2,1H3/p+1/t20-,21+,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.525 g/mol  logS: -4.81753  SlogP: 3.19997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862804  Sterimol/B1: 2.74353  Sterimol/B2: 3.41227  Sterimol/B3: 4.06168
  Sterimol/B4: 8.14866  Sterimol/L: 17.1691 
 
 Surface and Volume Properties
  Accessible surface: 665.188  Positive charged surface: 424.777  Negative charged surface: 236.14  Volume: 408
  Hydrophobic surface: 568.606  Hydrophilic surface: 96.582
 
 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:


MMs00191304
ASINEX-ZINC00848780