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ENAMINE-ZINC04476596

 MMsINC code: MMs01540198
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C1N(CC(=O)NC2CCCC(C)C2C)C(=O)NC1(C)c1ccccc1
InChI:   InChI=1/C20H27N3O3/c1-13-8-7-11-16(14(13)2)21-17(24)12-23-18(25)20(3,22-19(23)26)15-9-5-4-6-10-15/h4-6,9-10,13-14,16H,7-8,11-12H2,1-3H3,(H,21,24)(H,22,26)/t13-,14+,16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -4.4903  SlogP: 2.706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663748  Sterimol/B1: 2.65996  Sterimol/B2: 3.17554  Sterimol/B3: 4.82787
  Sterimol/B4: 5.84929  Sterimol/L: 17.8026 
 
 Surface and Volume Properties
  Accessible surface: 615.663  Positive charged surface: 395.729  Negative charged surface: 219.934  Volume: 353.75
  Hydrophobic surface: 454.051  Hydrophilic surface: 161.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.