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PUBCHEM-ZINC00627395

 MMsINC code: MMs02715496
Type: Neutral
Formula: C21H26N2O4
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)NC1CCCCC1
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)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -3.13154  SlogP: 3.3546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799118  Sterimol/B1: 2.4243  Sterimol/B2: 2.87968  Sterimol/B3: 4.93063
  Sterimol/B4: 9.32904  Sterimol/L: 16.5372 
 
 Surface and Volume Properties
  Accessible surface: 629.544  Positive charged surface: 444.024  Negative charged surface: 185.52  Volume: 356.5
  Hydrophobic surface: 499.985  Hydrophilic surface: 129.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02715497
PUBCHEM-ZINC00627395