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ENAMINE-ZINC03432372

 MMsINC code: MMs01438440
Type: Neutral
Formula: C21H24N2O2
SMILES:   O=C(NC1CCCc2c1cccc2)CC(NC(=O)C)c1ccccc1
InChI:   InChI=1/C21H24N2O2/c1-15(24)22-20(17-9-3-2-4-10-17)14-21(25)23-19-13-7-11-16-8-5-6-12-18(16)19/h2-6,8-10,12,19-20H,7,11,13-14H2,1H3,(H,22,24)(H,23,25)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.26162  SlogP: 3.63867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137764  Sterimol/B1: 2.01106  Sterimol/B2: 2.49737  Sterimol/B3: 6.16006
  Sterimol/B4: 7.96977  Sterimol/L: 16.1694 
 
 Surface and Volume Properties
  Accessible surface: 614.907  Positive charged surface: 390.654  Negative charged surface: 224.254  Volume: 342.75
  Hydrophobic surface: 549.966  Hydrophilic surface: 64.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.