MMsINC Database Search


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MMsINC code: MMs01749083

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

Oc1ccccc1Nc1cc(nc2c1cc(cc2)C)C

InChI:

InChI=1/C17H16N2O/c1-11-7-8-14-13(9-11)16(10-12(2)18-14)19-15-5-3-4-6-17(15)20/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)=97.0507 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.0191	SlogP: 4.30084	Reactive groups: 0

Topological Properties
Globularity: 0.0576126	Sterimol/B1: 2.27727	Sterimol/B2: 2.88015	Sterimol/B3: 3.8401
Sterimol/B4: 8.45203	Sterimol/L: 14.1984

Surface and Volume Properties
Accessible surface: 512.209	Positive charged surface: 304.999	Negative charged surface: 201.895	Volume: 264.75
Hydrophobic surface: 439.104	Hydrophilic surface: 73.105

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.