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NCID-ZINC01575991

 MMsINC code: MMs02234613
Type: Neutral
Formula: C16H23N3O4
SMILES:   O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(C)C)C(=O)N)C
InChI:   InChI=1/C16H23N3O4/c1-10(2)13(14(17)20)19-15(21)11(3)18-16(22)23-9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3,(H2,17,20)(H,18,22)(H,19,21)/t11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.377 g/mol  logS: -3.11692  SlogP: 1.1938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050041  Sterimol/B1: 2.04153  Sterimol/B2: 3.57775  Sterimol/B3: 4.70004
  Sterimol/B4: 5.79274  Sterimol/L: 18.5662 
 
 Surface and Volume Properties
  Accessible surface: 602.39  Positive charged surface: 382.935  Negative charged surface: 219.454  Volume: 311.125
  Hydrophobic surface: 374.566  Hydrophilic surface: 227.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.