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ENAMINE-ZINC03465079

MMsINC code: MMs01459176

Type: Neutral
Formula: C20H29N3O3
SMILES:   O=C1N(CC(=O)N(C(C)C)C(C)C)C(=O)NC1(CCC)c1ccccc1
InChI:   InChI=1/C20H29N3O3/c1-6-12-20(16-10-8-7-9-11-16)18(25)22(19(26)21-20)13-17(24)23(14(2)3)15(4)5/h7-11,14-15H,6,12-13H2,1-5H3,(H,21,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.5052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.47 g/mol  logS: -4.22201  SlogP: 3.1907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111405  Sterimol/B1: 2.09258  Sterimol/B2: 3.78344  Sterimol/B3: 4.59932
  Sterimol/B4: 8.90505  Sterimol/L: 15.3833 
 
 Surface and Volume Properties
  Accessible surface: 627.92  Positive charged surface: 394.57  Negative charged surface: 233.35  Volume: 366
  Hydrophobic surface: 445.612  Hydrophilic surface: 182.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.