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ENAMINE-ZINC06650243

 MMsINC code: MMs01691209
Type: Neutral
Formula: C21H27N3O2
SMILES:   O(C)c1ccc(cc1)C(N1CCCC1)CNC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C21H27N3O2/c1-16-5-9-18(10-6-16)23-21(25)22-15-20(24-13-3-4-14-24)17-7-11-19(26-2)12-8-17/h5-12,20H,3-4,13-15H2,1-2H3,(H2,22,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -4.17066  SlogP: 4.05772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569833  Sterimol/B1: 3.43983  Sterimol/B2: 4.243  Sterimol/B3: 4.38611
  Sterimol/B4: 7.40249  Sterimol/L: 19.0154 
 
 Surface and Volume Properties
  Accessible surface: 661.257  Positive charged surface: 474.15  Negative charged surface: 187.107  Volume: 360.5
  Hydrophobic surface: 589.903  Hydrophilic surface: 71.354
 
 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


MMs01691210
ENAMINE-ZINC06650243