MMsINC Database Search


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MMsINC code: MMs01765289

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

Oc1ccc(Nc2cc(nc3c2cc(cc3)C)C)cc1

InChI:

InChI=1/C17H16N2O/c1-11-3-8-16-15(9-11)17(10-12(2)18-16)19-13-4-6-14(20)7-5-13/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)=90.6633 kcal/mol

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

Topological Properties
Globularity: 0.0397734	Sterimol/B1: 2.26541	Sterimol/B2: 2.78868	Sterimol/B3: 3.19233
Sterimol/B4: 8.4872	Sterimol/L: 14.7859

Surface and Volume Properties
Accessible surface: 510.051	Positive charged surface: 306.314	Negative charged surface: 198.642	Volume: 266.125
Hydrophobic surface: 429.641	Hydrophilic surface: 80.41

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.