MMsINC Database Search


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MMsINC code: MMs01740989

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C1N(c2cc(ccc2C)C)C(=Nc2c1cccc2)C

InChI:

InChI=1/C17H16N2O/c1-11-8-9-12(2)16(10-11)19-13(3)18-15-7-5-4-6-14(15)17(19)20/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5777 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.55107	SlogP: 4.01374	Reactive groups: 0

Topological Properties
Globularity: 0.183333	Sterimol/B1: 2.40686	Sterimol/B2: 4.19353	Sterimol/B3: 4.31611
Sterimol/B4: 6.7702	Sterimol/L: 14.2338

Surface and Volume Properties
Accessible surface: 490.832	Positive charged surface: 284.811	Negative charged surface: 206.021	Volume: 267.25
Hydrophobic surface: 451.532	Hydrophilic surface: 39.3

Pharmacophoric Properties
Hydrogen bond donors: 0	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.