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AURORAFEINCHEMIE-ZINC02129466

 MMsINC code: MMs00451114
Type: Neutral
Formula: C19H30N2O3
SMILES:   O(C(C)(C)C)C(=O)C(NC(=O)C(N)Cc1ccccc1)CC(C)C
InChI:   InChI=1/C19H30N2O3/c1-13(2)11-16(18(23)24-19(3,4)5)21-17(22)15(20)12-14-9-7-6-8-10-14/h6-10,13,15-16H,11-12,20H2,1-5H3,(H,21,22)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.46 g/mol  logS: -4.23306  SlogP: 2.42897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879928  Sterimol/B1: 2.27631  Sterimol/B2: 3.59367  Sterimol/B3: 4.88273
  Sterimol/B4: 7.85728  Sterimol/L: 17.5151 
 
 Surface and Volume Properties
  Accessible surface: 637.225  Positive charged surface: 426.19  Negative charged surface: 211.035  Volume: 351.625
  Hydrophobic surface: 459.72  Hydrophilic surface: 177.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00451115
AURORAFEINCHEMIE-ZINC02129466