MMsINC Database Search


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MMsINC code: MMs02442103

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

o1c2c(nc1\C=C/c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C17H16N2O/c1-19(2)14-10-7-13(8-11-14)9-12-17-18-15-5-3-4-6-16(15)20-17/h3-12H,1-2H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7314 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.0214	SlogP: 4.0642	Reactive groups: 0

Topological Properties
Globularity: 0.0897742	Sterimol/B1: 2.49795	Sterimol/B2: 3.12782	Sterimol/B3: 4.32211
Sterimol/B4: 7.87733	Sterimol/L: 13.807

Surface and Volume Properties
Accessible surface: 500.408	Positive charged surface: 335.065	Negative charged surface: 165.343	Volume: 270.25
Hydrophobic surface: 465.466	Hydrophilic surface: 34.942

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.