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ENAMINE-ZINC06651829

 MMsINC code: MMs01692460
Type: Ionized
Formula: C19H23N4O2+
SMILES:   o1cccc1C([NH+]1CCCCC1)CNC(=O)c1cc2nc[nH]c2cc1
InChI:   InChI=1/C19H22N4O2/c24-19(14-6-7-15-16(11-14)22-13-21-15)20-12-17(18-5-4-10-25-18)23-8-2-1-3-9-23/h4-7,10-11,13,17H,1-3,8-9,12H2,(H,20,24)(H,21,22)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -4.09783  SlogP: 1.7913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816195  Sterimol/B1: 2.097  Sterimol/B2: 3.34618  Sterimol/B3: 3.85987
  Sterimol/B4: 8.27789  Sterimol/L: 17.0484 
 
 Surface and Volume Properties
  Accessible surface: 596.179  Positive charged surface: 426.129  Negative charged surface: 170.05  Volume: 335.875
  Hydrophobic surface: 507.469  Hydrophilic surface: 88.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs01692459
ENAMINE-ZINC06651829