MMsINC Database Search


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MMsINC code: MMs00501884

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

Oc1cc(Nc2cc(nc3c2cccc3C)C)ccc1

InChI:

InChI=1/C17H16N2O/c1-11-5-3-8-15-16(9-12(2)18-17(11)15)19-13-6-4-7-14(20)10-13/h3-10,20H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8833 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.70565	SlogP: 4.30084	Reactive groups: 0

Topological Properties
Globularity: 0.054103	Sterimol/B1: 3.18228	Sterimol/B2: 3.64668	Sterimol/B3: 4.55928
Sterimol/B4: 5.83536	Sterimol/L: 14.6308

Surface and Volume Properties
Accessible surface: 499.432	Positive charged surface: 301.362	Negative charged surface: 193.169	Volume: 265.75
Hydrophobic surface: 428.084	Hydrophilic surface: 71.348

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.