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ENAMINE-ZINC03312640

 MMsINC code: MMs01364917
Type: Neutral
Formula: C20H24N2O3
SMILES:   O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C20H24N2O3/c1-13-7-3-5-9-17(13)22-19(23)12-25-20(24)16-11-14(2)21-18-10-6-4-8-15(16)18/h4,6,8,10-11,13,17H,3,5,7,9,12H2,1-2H3,(H,22,23)/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -4.51402  SlogP: 3.39492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561538  Sterimol/B1: 1.969  Sterimol/B2: 4.26909  Sterimol/B3: 4.57477
  Sterimol/B4: 8.86359  Sterimol/L: 17.6106 
 
 Surface and Volume Properties
  Accessible surface: 622.089  Positive charged surface: 410.987  Negative charged surface: 206.06  Volume: 337.125
  Hydrophobic surface: 523.813  Hydrophilic surface: 98.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.