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PUBCHEM-ZINC06079632

 MMsINC code: MMs03532197
Type: Neutral
Formula: C23H24N2O2
SMILES:   OC(=O)C1N(CCCC1)C(c1ccccc1C)c1cc2c(nc1)cccc2
InChI:   InChI=1/C23H24N2O2/c1-16-8-2-4-10-19(16)22(25-13-7-6-12-21(25)23(26)27)18-14-17-9-3-5-11-20(17)24-15-18/h2-5,8-11,14-15,21-22H,6-7,12-13H2,1H3,(H,26,27)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -4.83668  SlogP: 4.66722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253984  Sterimol/B1: 2.37799  Sterimol/B2: 4.9624  Sterimol/B3: 6.08154
  Sterimol/B4: 6.70028  Sterimol/L: 13.8278 
 
 Surface and Volume Properties
  Accessible surface: 574.501  Positive charged surface: 349.706  Negative charged surface: 222.245  Volume: 354.5
  Hydrophobic surface: 491.138  Hydrophilic surface: 83.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.