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ASINEX-ZINC04103461

 MMsINC code: MMs00303808
Type: Ionized
Formula: C23H27N4O3+
SMILES:   O1CCOc2c1cc(NC(=O)C[NH+]1CCC(CC1)c1[nH]c3cc(ccc3n1)C)cc2
InChI:   InChI=1/C23H26N4O3/c1-15-2-4-18-19(12-15)26-23(25-18)16-6-8-27(9-7-16)14-22(28)24-17-3-5-20-21(13-17)30-11-10-29-20/h2-5,12-13,16H,6-11,14H2,1H3,(H,24,28)(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -4.69182  SlogP: 2.04352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231394  Sterimol/B1: 2.74999  Sterimol/B2: 3.32587  Sterimol/B3: 3.9245
  Sterimol/B4: 8.02547  Sterimol/L: 22.0335 
 
 Surface and Volume Properties
  Accessible surface: 723.885  Positive charged surface: 518.113  Negative charged surface: 205.772  Volume: 397.25
  Hydrophobic surface: 604.67  Hydrophilic surface: 119.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00303807
ASINEX-ZINC04103461