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ASINEX-ZINC00848779

 MMsINC code: MMs00191303
Type: Ionized
Formula: C25H27ClN3O+
SMILES:   Clc1ccc(cc1)C(=O)N(CCc1c2c([nH]c1)cccc2)C=1CC2[NH+](C(C=1)CC
2)C
InChI:   InChI=1/C25H26ClN3O/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/h2-9,14,16,20-21,27H,10-13,15H2,1H3/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.964 g/mol  logS: -5.30659  SlogP: 3.83947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942618  Sterimol/B1: 2.0531  Sterimol/B2: 2.56271  Sterimol/B3: 5.27928
  Sterimol/B4: 9.41975  Sterimol/L: 18.187 
 
 Surface and Volume Properties
  Accessible surface: 669.669  Positive charged surface: 410.324  Negative charged surface: 255.349  Volume: 416.375
  Hydrophobic surface: 568.529  Hydrophilic surface: 101.14
 
 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:


MMs00191302
ASINEX-ZINC00848779