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PUBCHEM-ZINC03627003

 MMsINC code: MMs03025986
Type: Neutral
Formula: C16H20N2O
SMILES:   O=C(n1cc(c2c1cccc2)CC1NCCCC1)C
InChI:   InChI=1/C16H20N2O/c1-12(19)18-11-13(10-14-6-4-5-9-17-14)15-7-2-3-8-16(15)18/h2-3,7-8,11,14,17H,4-6,9-10H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -2.51958  SlogP: 2.98597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114693  Sterimol/B1: 2.12653  Sterimol/B2: 3.47009  Sterimol/B3: 3.78966
  Sterimol/B4: 9.06702  Sterimol/L: 12.8898 
 
 Surface and Volume Properties
  Accessible surface: 497.691  Positive charged surface: 333.597  Negative charged surface: 160.191  Volume: 266.25
  Hydrophobic surface: 443.553  Hydrophilic surface: 54.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03025987
PUBCHEM-ZINC03627003