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PUBCHEM-ZINC06026884

 MMsINC code: MMs03501798
Type: Neutral
Formula: C19H23N3O2
SMILES:   OC(=O)C1N(CCCC1)C(c1ncc(cc1)CC)c1ncccc1
InChI:   InChI=1/C19H23N3O2/c1-2-14-9-10-16(21-13-14)18(15-7-3-5-11-20-15)22-12-6-4-8-17(22)19(23)24/h3,5,7,9-11,13,17-18H,2,4,6,8,12H2,1H3,(H,23,24)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -2.23947  SlogP: 3.16297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231623  Sterimol/B1: 4.04492  Sterimol/B2: 4.53574  Sterimol/B3: 5.44241
  Sterimol/B4: 6.58537  Sterimol/L: 14.2985 
 
 Surface and Volume Properties
  Accessible surface: 570.576  Positive charged surface: 399.465  Negative charged surface: 171.111  Volume: 324.5
  Hydrophobic surface: 466.525  Hydrophilic surface: 104.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.