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PUBCHEM-ZINC00627395

 MMsINC code: MMs02715497
Type: Ionized
Formula: C21H25N2O4-
SMILES:   O=C(Nc1ccccc1C(=O)NC1CCCCC1)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C21H26N2O4/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/h4-7,12-16H,1-3,8-11H2,(H,22,25)(H,23,24)(H,26,27)/p-1/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.441 g/mol  logS: -3.39199  SlogP: 2.0199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876598  Sterimol/B1: 2.44543  Sterimol/B2: 2.78436  Sterimol/B3: 4.39987
  Sterimol/B4: 9.19593  Sterimol/L: 15.8038 
 
 Surface and Volume Properties
  Accessible surface: 603.534  Positive charged surface: 400.653  Negative charged surface: 202.881  Volume: 358.25
  Hydrophobic surface: 482.388  Hydrophilic surface: 121.146
 
 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:


MMs02715496
PUBCHEM-ZINC00627395