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IBS-ZINC04000499

 MMsINC code: MMs01874034
Type: Neutral
Formula: C21H23N3O2
SMILES:   O(C)c1cc2c([nH]c(C(=O)N3CCCCC3c3cccnc3)c2C)cc1
InChI:   InChI=1/C21H23N3O2/c1-14-17-12-16(26-2)8-9-18(17)23-20(14)21(25)24-11-4-3-7-19(24)15-6-5-10-22-13-15/h5-6,8-10,12-13,19,23H,3-4,7,11H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -3.3426  SlogP: 4.34282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112909  Sterimol/B1: 2.25901  Sterimol/B2: 4.49869  Sterimol/B3: 6.17363
  Sterimol/B4: 6.66926  Sterimol/L: 16.3724 
 
 Surface and Volume Properties
  Accessible surface: 604.923  Positive charged surface: 434.346  Negative charged surface: 165.11  Volume: 343.5
  Hydrophobic surface: 548.462  Hydrophilic surface: 56.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.