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PUBCHEM-ZINC00175325

 MMsINC code: MMs02636436
Type: Neutral
Formula: C20H30N2O2
SMILES:   OC(C(=O)NNc1ccccc1)(C1CCCCC1)C1CCCCC1
InChI:   InChI=1/C20H30N2O2/c23-19(22-21-18-14-8-3-9-15-18)20(24,16-10-4-1-5-11-16)17-12-6-2-7-13-17/h3,8-9,14-17,21,24H,1-2,4-7,10-13H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -5.43046  SlogP: 4.0214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120275  Sterimol/B1: 3.33815  Sterimol/B2: 4.24082  Sterimol/B3: 4.29875
  Sterimol/B4: 7.75627  Sterimol/L: 15.938 
 
 Surface and Volume Properties
  Accessible surface: 589.792  Positive charged surface: 407.458  Negative charged surface: 182.334  Volume: 342.75
  Hydrophobic surface: 533.457  Hydrophilic surface: 56.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.