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COMGENEX-ZINC06776533

 MMsINC code: MMs01208780
Type: Neutral
Formula: C21H30N2O4
SMILES:   O1CC(N(C(=O)c2cc(ccc2)C)C12CCC(CC2)C)C(=O)NCCOC
InChI:   InChI=1/C21H30N2O4/c1-15-7-9-21(10-8-15)23(20(25)17-6-4-5-16(2)13-17)18(14-27-21)19(24)22-11-12-26-3/h4-6,13,15,18H,7-12,14H2,1-3H3,(H,22,24)/t15-,18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -4.54795  SlogP: 2.50502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893705  Sterimol/B1: 1.969  Sterimol/B2: 3.48137  Sterimol/B3: 4.12859
  Sterimol/B4: 11.6084  Sterimol/L: 16.515 
 
 Surface and Volume Properties
  Accessible surface: 649.148  Positive charged surface: 493.763  Negative charged surface: 155.385  Volume: 373.625
  Hydrophobic surface: 580.845  Hydrophilic surface: 68.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.