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ENAMINE-ZINC04477117

 MMsINC code: MMs01540358
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C1N(CC(=O)N2C(CCCC2C)C)C(=O)NC1(C)c1ccc(cc1)C
InChI:   InChI=1/C20H27N3O3/c1-13-8-10-16(11-9-13)20(4)18(25)22(19(26)21-20)12-17(24)23-14(2)6-5-7-15(23)3/h8-11,14-15H,5-7,12H2,1-4H3,(H,21,26)/t14-,15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -4.07867  SlogP: 2.86302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687743  Sterimol/B1: 3.12606  Sterimol/B2: 3.35401  Sterimol/B3: 4.40181
  Sterimol/B4: 6.30612  Sterimol/L: 17.8101 
 
 Surface and Volume Properties
  Accessible surface: 619.501  Positive charged surface: 401.996  Negative charged surface: 217.505  Volume: 352.375
  Hydrophobic surface: 470.722  Hydrophilic surface: 148.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.