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APOLLO-ZINC02570593

MMsINC code: MMs00054630

Type: Neutral
Formula: C12H18N2O
SMILES:   O1CCN(CC1)CCNc1ccccc1
InChI:   InChI=1/C12H18N2O/c1-2-4-12(5-3-1)13-6-7-14-8-10-15-11-9-14/h1-5,13H,6-11H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.2659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.289 g/mol  logS: -1.37071  SlogP: 1.4307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414058  Sterimol/B1: 2.9344  Sterimol/B2: 3.28526  Sterimol/B3: 3.42359
  Sterimol/B4: 4.43839  Sterimol/L: 14.6802 
 
 Surface and Volume Properties
  Accessible surface: 448.137  Positive charged surface: 338.244  Negative charged surface: 109.894  Volume: 219.875
  Hydrophobic surface: 414.791  Hydrophilic surface: 33.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00054631
APOLLO-ZINC02570593