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ENAMINE-ZINC03399919

 MMsINC code: MMs01419389
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(C(=O)c1cc(N(C)C)ccc1)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C21H24N2O3/c1-23(2)17-10-5-9-16(13-17)21(25)26-14-20(24)22-19-12-6-8-15-7-3-4-11-18(15)19/h3-5,7,9-11,13,19H,6,8,12,14H2,1-2H3,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -4.53535  SlogP: 3.19867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424796  Sterimol/B1: 3.82722  Sterimol/B2: 3.97174  Sterimol/B3: 4.69081
  Sterimol/B4: 4.81902  Sterimol/L: 19.661 
 
 Surface and Volume Properties
  Accessible surface: 649.607  Positive charged surface: 453.542  Negative charged surface: 196.065  Volume: 350.5
  Hydrophobic surface: 572.311  Hydrophilic surface: 77.296
 
 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.