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ENAMINE-ZINC03596772

 MMsINC code: MMs01520112
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2C)C)C(=O)NC1CCc1ccccc1
InChI:   InChI=1/C21H23N3O3/c1-14-8-10-17(15(2)12-14)22-19(25)13-24-20(26)18(23-21(24)27)11-9-16-6-4-3-5-7-16/h3-8,10,12,18H,9,11,13H2,1-2H3,(H,22,25)(H,23,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -4.69645  SlogP: 2.79511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048904  Sterimol/B1: 2.2127  Sterimol/B2: 3.7826  Sterimol/B3: 4.03692
  Sterimol/B4: 8.53644  Sterimol/L: 16.9999 
 
 Surface and Volume Properties
  Accessible surface: 668.509  Positive charged surface: 400.732  Negative charged surface: 267.778  Volume: 358.875
  Hydrophobic surface: 534.197  Hydrophilic surface: 134.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.