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PUBCHEM-ZINC01348348

 MMsINC code: MMs02798396
Type: Neutral
Formula: C20H23N3O2
SMILES:   OC1(CC2N(C(C1)CC2)C(=O)Nc1ccc(cc1)C)c1cccnc1
InChI:   InChI=1/C20H23N3O2/c1-14-4-6-16(7-5-14)22-19(24)23-17-8-9-18(23)12-20(25,11-17)15-3-2-10-21-13-15/h2-7,10,13,17-18,25H,8-9,11-12H2,1H3,(H,22,24)/t17-,18+,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=333.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -3.2081  SlogP: 3.74802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734618  Sterimol/B1: 3.39444  Sterimol/B2: 3.74861  Sterimol/B3: 4.31413
  Sterimol/B4: 4.39414  Sterimol/L: 17.592 
 
 Surface and Volume Properties
  Accessible surface: 568.727  Positive charged surface: 380.122  Negative charged surface: 188.605  Volume: 321
  Hydrophobic surface: 477.909  Hydrophilic surface: 90.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.