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COMGENEX-ZINC04719901

 MMsINC code: MMs01155179
Type: Neutral
Formula: C22H27N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCCC)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C22H27N3O2/c1-4-5-11-23-21(26)14-19(17-9-6-10-18(13-17)27-3)20-15-24-22-16(2)8-7-12-25(20)22/h6-10,12-13,15,19H,4-5,11,14H2,1-3H3,(H,23,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -3.61215  SlogP: 4.2176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970602  Sterimol/B1: 4.39893  Sterimol/B2: 4.42849  Sterimol/B3: 4.56486
  Sterimol/B4: 9.22346  Sterimol/L: 18.4273 
 
 Surface and Volume Properties
  Accessible surface: 684.418  Positive charged surface: 483.965  Negative charged surface: 200.453  Volume: 375.25
  Hydrophobic surface: 603.078  Hydrophilic surface: 81.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.