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CHEMDIV-ZINC00427042

 MMsINC code: MMs00851988
Type: Neutral
Formula: C20H28N2O3
SMILES:   O(C)c1cc(ccc1)CN1C(CCC1=O)(C(=O)NC1CCCCC1)C
InChI:   InChI=1/C20H28N2O3/c1-20(19(24)21-16-8-4-3-5-9-16)12-11-18(23)22(20)14-15-7-6-10-17(13-15)25-2/h6-7,10,13,16H,3-5,8-9,11-12,14H2,1-2H3,(H,21,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -3.67885  SlogP: 3.2916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138449  Sterimol/B1: 2.48786  Sterimol/B2: 5.30587  Sterimol/B3: 5.61651
  Sterimol/B4: 5.83917  Sterimol/L: 15.9655 
 
 Surface and Volume Properties
  Accessible surface: 601.252  Positive charged surface: 433.356  Negative charged surface: 167.896  Volume: 350.375
  Hydrophobic surface: 525.771  Hydrophilic surface: 75.481
 
 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.