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PUBCHEM-ZINC04286536

 MMsINC code: MMs03111614
Type: Neutral
Formula: C20H26N2O3
SMILES:   O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C20H26N2O3/c1-14-6-2-4-8-17(14)22-19(23)13-25-20(24)11-10-15-12-21-18-9-5-3-7-16(15)18/h3,5,7,9,12,14,17,21H,2,4,6,8,10-11,13H2,1H3,(H,22,23)/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.439 g/mol  logS: -3.84538  SlogP: 3.33857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0329141  Sterimol/B1: 2.43684  Sterimol/B2: 3.04828  Sterimol/B3: 3.9691
  Sterimol/B4: 7.08232  Sterimol/L: 19.1695 
 
 Surface and Volume Properties
  Accessible surface: 644.928  Positive charged surface: 432.988  Negative charged surface: 207.668  Volume: 342.375
  Hydrophobic surface: 503.199  Hydrophilic surface: 141.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.