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ENAMINE-ZINC03464831

 MMsINC code: MMs01459029
Type: Neutral
Formula: C20H25N3O5
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(OCC)=O)C(=O)NC12CCCCC2C
InChI:   InChI=1/C20H25N3O5/c1-3-28-17(25)14-7-9-15(10-8-14)21-16(24)12-23-18(26)20(22-19(23)27)11-5-4-6-13(20)2/h7-10,13H,3-6,11-12H2,1-2H3,(H,21,24)(H,22,27)/t13-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.436 g/mol  logS: -4.41277  SlogP: 2.3025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367499  Sterimol/B1: 2.87261  Sterimol/B2: 3.85056  Sterimol/B3: 5.1041
  Sterimol/B4: 5.36991  Sterimol/L: 20.8213 
 
 Surface and Volume Properties
  Accessible surface: 663.042  Positive charged surface: 444.743  Negative charged surface: 218.299  Volume: 362.125
  Hydrophobic surface: 472.79  Hydrophilic surface: 190.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.