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COMGENEX-ZINC06704766

 MMsINC code: MMs01189100
Type: Neutral
Formula: C25H32N2O
SMILES:   O=C(NCCCCC)CC(c1ccc(cc1)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C25H32N2O/c1-4-6-9-16-26-25(28)17-22(20-14-12-19(3)13-15-20)23-18-27(5-2)24-11-8-7-10-21(23)24/h7-8,10-15,18,22H,4-6,9,16-17H2,1-3H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.544 g/mol  logS: -5.66132  SlogP: 6.06442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132661  Sterimol/B1: 4.42818  Sterimol/B2: 5.78015  Sterimol/B3: 6.01701
  Sterimol/B4: 7.26594  Sterimol/L: 19.1305 
 
 Surface and Volume Properties
  Accessible surface: 729.214  Positive charged surface: 504.22  Negative charged surface: 221.746  Volume: 409.125
  Hydrophobic surface: 651.129  Hydrophilic surface: 78.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.