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PUBCHEM-ZINC06031751

 MMsINC code: MMs03504363
Type: Neutral
Formula: C21H26N2O2
SMILES:   O1CC2C3C(CN4C(C5(C2N(c2c5cccc2)C(=O)C)CC4)C3)C1C
InChI:   InChI=1/C21H26N2O2/c1-12-15-10-22-8-7-21-17-5-3-4-6-18(17)23(13(2)24)20(21)16(11-25-12)14(15)9-19(21)22/h3-6,12,14-16,19-20H,7-11H2,1-2H3/t12-,14+,15+,16+,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -3.01696  SlogP: 2.4184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138726  Sterimol/B1: 3.99437  Sterimol/B2: 4.11808  Sterimol/B3: 4.88478
  Sterimol/B4: 5.69681  Sterimol/L: 14.5014 
 
 Surface and Volume Properties
  Accessible surface: 517.015  Positive charged surface: 372.522  Negative charged surface: 144.493  Volume: 328.5
  Hydrophobic surface: 461.558  Hydrophilic surface: 55.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs03504364
PUBCHEM-ZINC06031751