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CHEMBRIDGE-ZINC00627297

 MMsINC code: MMs00636782
Type: Ionized
Formula: C21H27N2O4-
SMILES:   O=C(Nc1ccccc1C(=O)NC1CCCCC1)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C21H28N2O4/c24-19(15-10-4-5-11-16(15)21(26)27)23-18-13-7-6-12-17(18)20(25)22-14-8-2-1-3-9-14/h6-7,12-16H,1-5,8-11H2,(H,22,25)(H,23,24)(H,26,27)/p-1/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.457 g/mol  logS: -4.55631  SlogP: 2.2439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900298  Sterimol/B1: 2.42567  Sterimol/B2: 3.42077  Sterimol/B3: 5.64136
  Sterimol/B4: 8.81978  Sterimol/L: 16.357 
 
 Surface and Volume Properties
  Accessible surface: 641.697  Positive charged surface: 440.481  Negative charged surface: 201.216  Volume: 363.875
  Hydrophobic surface: 526.117  Hydrophilic surface: 115.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00636781
CHEMBRIDGE-ZINC00627297