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COMGENEX-ZINC06872215

 MMsINC code: MMs01219210
Type: Neutral
Formula: C23H27N3O3
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)NCCC)c1ccccc1C
InChI:   InChI=1/C23H27N3O3/c1-3-13-24-22(27)20(14-17-10-5-4-6-11-17)25-23(28)21-15-19(26-29-21)18-12-8-7-9-16(18)2/h4-12,20-21H,3,13-15H2,1-2H3,(H,24,27)(H,25,28)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.12551  SlogP: 2.74169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389836  Sterimol/B1: 3.17687  Sterimol/B2: 3.22746  Sterimol/B3: 3.8756
  Sterimol/B4: 8.53649  Sterimol/L: 20.4104 
 
 Surface and Volume Properties
  Accessible surface: 693.989  Positive charged surface: 426.313  Negative charged surface: 267.676  Volume: 394.875
  Hydrophobic surface: 566.7  Hydrophilic surface: 127.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.