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ASINEX-ZINC04873310

 MMsINC code: MMs00391151
Type: Ionized
Formula: C24H30FN6+
SMILES:   Fc1ccc(cc1)C(N1CC[NH+](CC1)C1CCCC1)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C24H29FN6/c25-21-12-10-20(11-13-21)23(30-16-14-29(15-17-30)22-8-4-5-9-22)24-26-27-28-31(24)18-19-6-2-1-3-7-19/h1-3,6-7,10-13,22-23H,4-5,8-9,14-18H2/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.544 g/mol  logS: -3.74178  SlogP: 2.4549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160519  Sterimol/B1: 2.30441  Sterimol/B2: 3.36301  Sterimol/B3: 6.60127
  Sterimol/B4: 11.012  Sterimol/L: 14.5715 
 
 Surface and Volume Properties
  Accessible surface: 679.274  Positive charged surface: 437.448  Negative charged surface: 209.149  Volume: 422.375
  Hydrophobic surface: 622.813  Hydrophilic surface: 56.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00391149
ASINEX-ZINC04873310