MMsINC Database Search


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MMsINC code: MMs00510300

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\c1cccc(C)c1C)C

InChI:

InChI=1/C17H16N2O/c1-11-7-6-9-14(12(11)2)18-16-13-8-4-5-10-15(13)19(3)17(16)20/h4-10H,1-3H3/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1822 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.48775	SlogP: 3.40064	Reactive groups: 0

Topological Properties
Globularity: 0.0763651	Sterimol/B1: 2.82222	Sterimol/B2: 4.14012	Sterimol/B3: 4.25646
Sterimol/B4: 5.44539	Sterimol/L: 14.8431

Surface and Volume Properties
Accessible surface: 495.215	Positive charged surface: 319.036	Negative charged surface: 176.18	Volume: 268.5
Hydrophobic surface: 464.885	Hydrophilic surface: 30.33

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.