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ACROSORGANICS-ZINC04529399

 MMsINC code: MMs00018387
Type: Neutral
Formula: C21H19NO2
SMILES:   OC(=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H19NO2/c23-20(24)16-22-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,22H,16H2,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.388 g/mol  logS: -4.65702  SlogP: 3.9642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.655418  Sterimol/B1: 2.53183  Sterimol/B2: 4.86189  Sterimol/B3: 6.13529
  Sterimol/B4: 9.34809  Sterimol/L: 12.4672 
 
 Surface and Volume Properties
  Accessible surface: 546.035  Positive charged surface: 311.554  Negative charged surface: 234.481  Volume: 316.375
  Hydrophobic surface: 441.405  Hydrophilic surface: 104.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00018388
ACROSORGANICS-ZINC04529399