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PHARMEK-ZINC01280341

 MMsINC code: MMs02620714
Type: Neutral
Formula: C27H38N2O2
SMILES:   O1C2C(CC=3C(C2)(CCCC=3C)C)C(CN2CCN(CC2)c2cccc(C)c2C)C1=O
InChI:   InChI=1/C27H38N2O2/c1-18-7-5-9-24(20(18)3)29-13-11-28(12-14-29)17-22-21-15-23-19(2)8-6-10-27(23,4)16-25(21)31-26(22)30/h5,7,9,21-22,25H,6,8,10-17H2,1-4H3/t21-,22+,25+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.613 g/mol  logS: -5.10792  SlogP: 4.88374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430076  Sterimol/B1: 3.23449  Sterimol/B2: 3.77604  Sterimol/B3: 3.96798
  Sterimol/B4: 6.58954  Sterimol/L: 20.199 
 
 Surface and Volume Properties
  Accessible surface: 700.896  Positive charged surface: 507.538  Negative charged surface: 193.358  Volume: 439.25
  Hydrophobic surface: 617.186  Hydrophilic surface: 83.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02620715
PHARMEK-ZINC01280341