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PUBCHEM-ZINC06044244

 MMsINC code: MMs03510676
Type: Neutral
Formula: C21H26N2O2
SMILES:   OC(=O)C1N(CCCC1)C(c1ccc(cc1C)C)c1ncc(cc1)C
InChI:   InChI=1/C21H26N2O2/c1-14-7-9-17(16(3)12-14)20(18-10-8-15(2)13-22-18)23-11-5-4-6-19(23)21(24)25/h7-10,12-13,19-20H,4-6,11H2,1-3H3,(H,24,25)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -3.77731  SlogP: 4.13086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317249  Sterimol/B1: 2.16309  Sterimol/B2: 2.26401  Sterimol/B3: 6.46999
  Sterimol/B4: 9.59212  Sterimol/L: 13.4242 
 
 Surface and Volume Properties
  Accessible surface: 583.828  Positive charged surface: 394.753  Negative charged surface: 189.075  Volume: 341.125
  Hydrophobic surface: 514.664  Hydrophilic surface: 69.164
 
 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.