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PUBCHEM-ZINC01852841

MMsINC code: MMs02826702

Type: Neutral
Formula: C13H18N2O
SMILES:   O(CC)c1cc2c([nH]cc2CC(N)C)cc1
InChI:   InChI=1/C13H18N2O/c1-3-16-11-4-5-13-12(7-11)10(8-15-13)6-9(2)14/h4-5,7-9,15H,3,6,14H2,1-2H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.5837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -2.10597  SlogP: 2.45627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446054  Sterimol/B1: 2.78496  Sterimol/B2: 3.02509  Sterimol/B3: 3.2197
  Sterimol/B4: 6.85544  Sterimol/L: 13.9075 
 
 Surface and Volume Properties
  Accessible surface: 462.079  Positive charged surface: 320.256  Negative charged surface: 137.671  Volume: 231.5
  Hydrophobic surface: 324.304  Hydrophilic surface: 137.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02826703
PUBCHEM-ZINC01852841