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COMGENEX-ZINC00741947

 MMsINC code: MMs01126707
Type: Neutral
Formula: C23H29N3O2
SMILES:   O=C(NC(CC)C)c1cc(NC(=O)c2ccc(cc2)C)ccc1N1CCCC1
InChI:   InChI=1/C23H29N3O2/c1-4-17(3)24-23(28)20-15-19(11-12-21(20)26-13-5-6-14-26)25-22(27)18-9-7-16(2)8-10-18/h7-12,15,17H,4-6,13-14H2,1-3H3,(H,24,28)(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -5.3109  SlogP: 4.37582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600882  Sterimol/B1: 2.10346  Sterimol/B2: 2.47953  Sterimol/B3: 5.52481
  Sterimol/B4: 10.6121  Sterimol/L: 17.6062 
 
 Surface and Volume Properties
  Accessible surface: 695.466  Positive charged surface: 475.787  Negative charged surface: 219.679  Volume: 388.5
  Hydrophobic surface: 581.444  Hydrophilic surface: 114.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.