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PUBCHEM-ZINC03759087

 MMsINC code: MMs03072787
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(CC)c1ccc(cc1)C(N1CCC(CC1)C(O)=O)Cc1ncccc1
InChI:   InChI=1/C21H26N2O3/c1-2-26-19-8-6-16(7-9-19)20(15-18-5-3-4-12-22-18)23-13-10-17(11-14-23)21(24)25/h3-9,12,17,20H,2,10-11,13-15H2,1H3,(H,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -2.66277  SlogP: 3.65617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994026  Sterimol/B1: 2.28083  Sterimol/B2: 3.64314  Sterimol/B3: 3.82157
  Sterimol/B4: 10.6736  Sterimol/L: 16.4762 
 
 Surface and Volume Properties
  Accessible surface: 629.052  Positive charged surface: 455.244  Negative charged surface: 173.808  Volume: 354.625
  Hydrophobic surface: 499.667  Hydrophilic surface: 129.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.