MMsINC Database Search


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MMsINC code: MMs03212476

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O(C)c1cc2C3=C4C(C=CC3Nc2cc1)=CN(C=C4)C

InChI:

InChI=1/C17H16N2O/c1-19-8-7-13-11(10-19)3-5-16-17(13)14-9-12(20-2)4-6-15(14)18-16/h3-10,16,18H,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.872 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.13524	SlogP: 3.1557	Reactive groups: 0

Topological Properties
Globularity: 0.0339587	Sterimol/B1: 2.41826	Sterimol/B2: 2.83665	Sterimol/B3: 3.63629
Sterimol/B4: 7.09264	Sterimol/L: 14.6112

Surface and Volume Properties
Accessible surface: 493.664	Positive charged surface: 349.975	Negative charged surface: 135.49	Volume: 266
Hydrophobic surface: 443.246	Hydrophilic surface: 50.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.