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IFLAB-ZINC04373517

 MMsINC code: MMs02049002
Type: Neutral
Formula: C21H25N3O4
SMILES:   O(C)c1ccccc1CCNC(=O)NC1CC(=O)N(C1)c1ccc(OC)cc1
InChI:   InChI=1/C21H25N3O4/c1-27-18-9-7-17(8-10-18)24-14-16(13-20(24)25)23-21(26)22-12-11-15-5-3-4-6-19(15)28-2/h3-10,16H,11-14H2,1-2H3,(H2,22,23,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -3.45566  SlogP: 2.35097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0189102  Sterimol/B1: 2.93499  Sterimol/B2: 3.64087  Sterimol/B3: 4.82039
  Sterimol/B4: 4.86577  Sterimol/L: 23.332 
 
 Surface and Volume Properties
  Accessible surface: 695.286  Positive charged surface: 498.518  Negative charged surface: 196.768  Volume: 370.375
  Hydrophobic surface: 581.23  Hydrophilic surface: 114.056
 
 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.