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NIH-ZINC04035636

 MMsINC code: MMs02527873
Type: Neutral
Formula: C18H21N3O3
SMILES:   O1CCN(CC1)C(CNC(Oc1ccccc1)=O)c1cccnc1
InChI:   InChI=1/C18H21N3O3/c22-18(24-16-6-2-1-3-7-16)20-14-17(15-5-4-8-19-13-15)21-9-11-23-12-10-21/h1-8,13,17H,9-12,14H2,(H,20,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -2.27139  SlogP: 2.339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099806  Sterimol/B1: 3.76109  Sterimol/B2: 4.1082  Sterimol/B3: 4.51607
  Sterimol/B4: 5.39877  Sterimol/L: 16.4639 
 
 Surface and Volume Properties
  Accessible surface: 591.826  Positive charged surface: 417.389  Negative charged surface: 174.438  Volume: 315.125
  Hydrophobic surface: 508.825  Hydrophilic surface: 83.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02527874
NIH-ZINC04035636