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CHEMDIV-ZINC03626128

 MMsINC code: MMs00911959
Type: Neutral
Formula: C21H26N2O4
SMILES:   Oc1ccccc1C(=O)NC(C(=O)NCCCOCC)c1ccc(cc1)C
InChI:   InChI=1/C21H26N2O4/c1-3-27-14-6-13-22-21(26)19(16-11-9-15(2)10-12-16)23-20(25)17-7-4-5-8-18(17)24/h4-5,7-12,19,24H,3,6,13-14H2,1-2H3,(H,22,26)(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -4.25507  SlogP: 2.81002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590793  Sterimol/B1: 3.71127  Sterimol/B2: 4.05424  Sterimol/B3: 4.16379
  Sterimol/B4: 8.08064  Sterimol/L: 20.4669 
 
 Surface and Volume Properties
  Accessible surface: 703.634  Positive charged surface: 472.889  Negative charged surface: 230.744  Volume: 370.875
  Hydrophobic surface: 570.825  Hydrophilic surface: 132.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.