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ASINEX-ZINC04230852

 MMsINC code: MMs00320313
Type: Ionized
Formula: C23H29FN5O2+
SMILES:   Fc1ccc(cc1)C([NH+](CC1OCCC1)Cc1occc1)c1nnnn1C1CCCC1
InChI:   InChI=1/C23H28FN5O2/c24-18-11-9-17(10-12-18)22(23-25-26-27-29(23)19-5-1-2-6-19)28(15-20-7-3-13-30-20)16-21-8-4-14-31-21/h3,7,9-13,19,21-22H,1-2,4-6,8,14-16H2/p+1/t21-,22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.516 g/mol  logS: -4.14164  SlogP: 3.3312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234305  Sterimol/B1: 2.36415  Sterimol/B2: 4.29037  Sterimol/B3: 7.10009
  Sterimol/B4: 8.35651  Sterimol/L: 15.6633 
 
 Surface and Volume Properties
  Accessible surface: 681.506  Positive charged surface: 443.153  Negative charged surface: 204.997  Volume: 414.375
  Hydrophobic surface: 649.103  Hydrophilic surface: 32.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00320312
ASINEX-ZINC04230852