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ENAMINE-ZINC03410861

 MMsINC code: MMs01425621
Type: Neutral
Formula: C21H24N2O4
SMILES:   O(C(=O)c1ccccc1NC(=O)Cc1ccccc1)CC(=O)NC(CC)C
InChI:   InChI=1/C21H24N2O4/c1-3-15(2)22-20(25)14-27-21(26)17-11-7-8-12-18(17)23-19(24)13-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(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)=88.8455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.82683  SlogP: 2.93927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037505  Sterimol/B1: 2.41852  Sterimol/B2: 2.41861  Sterimol/B3: 4.91848
  Sterimol/B4: 9.00072  Sterimol/L: 20.0315 
 
 Surface and Volume Properties
  Accessible surface: 687.009  Positive charged surface: 442.766  Negative charged surface: 244.243  Volume: 363
  Hydrophobic surface: 550.001  Hydrophilic surface: 137.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.