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IBS-ZINC05562151

 MMsINC code: MMs01956139
Type: Neutral
Formula: C16H21N3O
SMILES:   O=C(CN1CCN(CC1)C)c1c2cc(ccc2[nH]c1)C
InChI:   InChI=1/C16H21N3O/c1-12-3-4-15-13(9-12)14(10-17-15)16(20)11-19-7-5-18(2)6-8-19/h3-4,9-10,17H,5-8,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.364 g/mol  logS: -2.39823  SlogP: 1.90642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298088  Sterimol/B1: 2.0021  Sterimol/B2: 2.85129  Sterimol/B3: 3.53687
  Sterimol/B4: 7.46674  Sterimol/L: 16.3591 
 
 Surface and Volume Properties
  Accessible surface: 527.082  Positive charged surface: 389.689  Negative charged surface: 131.485  Volume: 279.5
  Hydrophobic surface: 454.038  Hydrophilic surface: 73.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01956140
IBS-ZINC05562151