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CHEMBLOCK-ZINC00712779

 MMsINC code: MMs00507494
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(Cc1ccccc1)C(=O)N1CCCC1C(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C21H24N2O3/c1-15-10-11-16(2)18(13-15)22-20(24)19-9-6-12-23(19)21(25)26-14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14H2,1-2H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -4.68504  SlogP: 4.30954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487795  Sterimol/B1: 2.25608  Sterimol/B2: 3.01513  Sterimol/B3: 4.02841
  Sterimol/B4: 9.83835  Sterimol/L: 18.2403 
 
 Surface and Volume Properties
  Accessible surface: 661.972  Positive charged surface: 427.27  Negative charged surface: 234.702  Volume: 354.75
  Hydrophobic surface: 607.508  Hydrophilic surface: 54.464
 
 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.