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AURORAFEINCHEMIE-ZINC02436104

 MMsINC code: MMs00453505
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(C(=O)C(NC(=O)NC1CCCc2c1cccc2)Cc1ccccc1)C
InChI:   InChI=1/C21H24N2O3/c1-26-20(24)19(14-15-8-3-2-4-9-15)23-21(25)22-18-13-7-11-16-10-5-6-12-17(16)18/h2-6,8-10,12,18-19H,7,11,13-14H2,1H3,(H2,22,23,25)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -4.51063  SlogP: 3.24294  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120676  Sterimol/B1: 2.09593  Sterimol/B2: 2.72978  Sterimol/B3: 5.02516
  Sterimol/B4: 10.4128  Sterimol/L: 14.6799 
 
 Surface and Volume Properties
  Accessible surface: 623.771  Positive charged surface: 418.928  Negative charged surface: 204.842  Volume: 349
  Hydrophobic surface: 553.819  Hydrophilic surface: 69.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.