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ENAMINE-ZINC03166618

 MMsINC code: MMs01292847
Type: Neutral
Formula: C20H31N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)NC(C)(C)c1cc(ccc1)C(C)=C
InChI:   InChI=1/C20H31N3O2/c1-16(2)17-7-5-8-18(15-17)20(3,4)22-19(24)21-9-6-10-23-11-13-25-14-12-23/h5,7-8,15H,1,6,9-14H2,2-4H3,(H2,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.487 g/mol  logS: -3.84488  SlogP: 3.2878  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0443655  Sterimol/B1: 2.42732  Sterimol/B2: 2.77847  Sterimol/B3: 4.89873
  Sterimol/B4: 8.18975  Sterimol/L: 19.0129 
 
 Surface and Volume Properties
  Accessible surface: 678.493  Positive charged surface: 511.416  Negative charged surface: 167.077  Volume: 365.875
  Hydrophobic surface: 555.011  Hydrophilic surface: 123.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01292848
ENAMINE-ZINC03166618