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ENAMINE-ZINC02620479

 MMsINC code: MMs01255013
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)NCC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C21H26N2O4/c1-15(9-10-16-7-5-4-6-8-16)23-20(24)14-22-21(25)17-11-18(26-2)13-19(12-17)27-3/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,22,25)(H,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -4.16269  SlogP: 2.57107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437264  Sterimol/B1: 2.38291  Sterimol/B2: 2.42598  Sterimol/B3: 5.84469
  Sterimol/B4: 6.9834  Sterimol/L: 21.6955 
 
 Surface and Volume Properties
  Accessible surface: 696.42  Positive charged surface: 481.871  Negative charged surface: 214.549  Volume: 371.375
  Hydrophobic surface: 569.911  Hydrophilic surface: 126.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.