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ENAMINE-ZINC03505540

 MMsINC code: MMs01479495
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(CC)C)C(=O)NC12CCCCC2
InChI:   InChI=1/C20H27N3O3/c1-3-14(2)15-7-9-16(10-8-15)21-17(24)13-23-18(25)20(22-19(23)26)11-5-4-6-12-20/h7-10,14H,3-6,11-13H2,1-2H3,(H,21,24)(H,22,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -5.52164  SlogP: 3.3933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422064  Sterimol/B1: 2.60134  Sterimol/B2: 3.22906  Sterimol/B3: 4.6724
  Sterimol/B4: 6.84335  Sterimol/L: 19.0398 
 
 Surface and Volume Properties
  Accessible surface: 631.422  Positive charged surface: 432.359  Negative charged surface: 199.062  Volume: 353.125
  Hydrophobic surface: 463.311  Hydrophilic surface: 168.111
 
 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: no related molecules available.