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ENAMINE-ZINC03459562

 MMsINC code: MMs01456355
Type: Neutral
Formula: C22H23N3O3
SMILES:   O=C1N(CC(=O)NC2CCCc3c2cccc3)C(=O)NC1(C)c1ccccc1
InChI:   InChI=1/C22H23N3O3/c1-22(16-10-3-2-4-11-16)20(27)25(21(28)24-22)14-19(26)23-18-13-7-9-15-8-5-6-12-17(15)18/h2-6,8,10-12,18H,7,9,13-14H2,1H3,(H,23,26)(H,24,28)/t18-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.97093  SlogP: 3.05437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163905  Sterimol/B1: 3.05993  Sterimol/B2: 3.19387  Sterimol/B3: 6.41052
  Sterimol/B4: 6.8966  Sterimol/L: 15.1289 
 
 Surface and Volume Properties
  Accessible surface: 631.822  Positive charged surface: 389.607  Negative charged surface: 242.215  Volume: 361.125
  Hydrophobic surface: 503.321  Hydrophilic surface: 128.501
 
 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.