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NCID-ZINC01760981

 MMsINC code: MMs02367256
Type: Neutral
Formula: C13H20N2O
SMILES:   Oc1ccccc1CN1CC(NC(C1)C)C
InChI:   InChI=1/C13H20N2O/c1-10-7-15(8-11(2)14-10)9-12-5-3-4-6-13(12)16/h3-6,10-11,14,16H,7-9H2,1-2H3/t10-,11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -1.46458  SlogP: 1.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126391  Sterimol/B1: 3.01699  Sterimol/B2: 3.2779  Sterimol/B3: 3.63175
  Sterimol/B4: 6.26187  Sterimol/L: 13.2171 
 
 Surface and Volume Properties
  Accessible surface: 460.452  Positive charged surface: 329.644  Negative charged surface: 130.808  Volume: 234.125
  Hydrophobic surface: 353.847  Hydrophilic surface: 106.605
 
 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


MMs02367257
NCID-ZINC01760981