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PUBCHEM-ZINC03377016

 MMsINC code: MMs03012782
Type: Neutral
Formula: C20H25N3O3
SMILES:   O(CC)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)NCc1ncccc1
InChI:   InChI=1/C20H25N3O3/c1-4-26-17-10-8-15(9-11-17)19(24)23-18(14(2)3)20(25)22-13-16-7-5-6-12-21-16/h5-12,14,18H,4,13H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -3.4746  SlogP: 2.8175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051836  Sterimol/B1: 2.40376  Sterimol/B2: 4.11296  Sterimol/B3: 4.41605
  Sterimol/B4: 6.71878  Sterimol/L: 21.1938 
 
 Surface and Volume Properties
  Accessible surface: 658.393  Positive charged surface: 432.357  Negative charged surface: 226.036  Volume: 356
  Hydrophobic surface: 516.787  Hydrophilic surface: 141.606
 
 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.