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NCID-ZINC01569717

MMsINC code: MMs02230309

Type: Neutral
Formula: C15H21N3O3
SMILES:   O=C(NCC(=O)NC(CC(C)C)C(=O)N)c1ccccc1
InChI:   InChI=1/C15H21N3O3/c1-10(2)8-12(14(16)20)18-13(19)9-17-15(21)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H2,16,20)(H,17,21)(H,18,19)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.1475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.351 g/mol  logS: -3.54156  SlogP: 0.4326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740087  Sterimol/B1: 2.39967  Sterimol/B2: 3.71643  Sterimol/B3: 3.79539
  Sterimol/B4: 7.31849  Sterimol/L: 16.8814 
 
 Surface and Volume Properties
  Accessible surface: 563.728  Positive charged surface: 348.086  Negative charged surface: 215.642  Volume: 290.125
  Hydrophobic surface: 348.114  Hydrophilic surface: 215.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.