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CHEMDIV-ZINC00220835

 MMsINC code: MMs00843442
Type: Neutral
Formula: C21H30N2O2
SMILES:   O=C1N(CC(C1)C(=O)NC1CCC(CC1)C)CCc1ccc(cc1)C
InChI:   InChI=1/C21H30N2O2/c1-15-3-7-17(8-4-15)11-12-23-14-18(13-20(23)24)21(25)22-19-9-5-16(2)6-10-19/h3-4,7-8,16,18-19H,5-6,9-14H2,1-2H3,(H,22,25)/t16-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.483 g/mol  logS: -3.90658  SlogP: 3.08089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260077  Sterimol/B1: 3.13374  Sterimol/B2: 3.28162  Sterimol/B3: 3.74116
  Sterimol/B4: 5.97777  Sterimol/L: 21.8614 
 
 Surface and Volume Properties
  Accessible surface: 665.855  Positive charged surface: 466.144  Negative charged surface: 199.711  Volume: 360.75
  Hydrophobic surface: 572.821  Hydrophilic surface: 93.034
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.