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NIH-ZINC04035637

 MMsINC code: MMs02527875
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.783 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: 0.11184  Sterimol/B1: 3.65076  Sterimol/B2: 4.2835  Sterimol/B3: 4.57727
  Sterimol/B4: 5.50097  Sterimol/L: 16.4371 
 
 Surface and Volume Properties
  Accessible surface: 588.901  Positive charged surface: 416.984  Negative charged surface: 171.917  Volume: 316.875
  Hydrophobic surface: 505.939  Hydrophilic surface: 82.962
 
 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


MMs02527876
NIH-ZINC04035637