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CHEMBRIDGE-ZINC04116407

 MMsINC code: MMs00761924
Type: Neutral
Formula: C25H36N2O
SMILES:   O1CCC(CC1(C)C)(Cc1ccccc1)CCNCc1ccc(N(C)C)cc1
InChI:   InChI=1/C25H36N2O/c1-24(2)20-25(15-17-28-24,18-21-8-6-5-7-9-21)14-16-26-19-22-10-12-23(13-11-22)27(3)4/h5-13,26H,14-20H2,1-4H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.576 g/mol  logS: -4.69771  SlogP: 5.31677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691912  Sterimol/B1: 2.40311  Sterimol/B2: 3.03947  Sterimol/B3: 5.0243
  Sterimol/B4: 8.9728  Sterimol/L: 18.9114 
 
 Surface and Volume Properties
  Accessible surface: 661.726  Positive charged surface: 493.735  Negative charged surface: 167.992  Volume: 411.125
  Hydrophobic surface: 599.195  Hydrophilic surface: 62.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00761925
CHEMBRIDGE-ZINC04116407