MMsINC Database Search


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MMsINC code: MMs01288800

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C/1N(NC(=C)\C\1=C\c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C18H16N2O/c1-13-8-10-15(11-9-13)12-17-14(2)19-20(18(17)21)16-6-4-3-5-7-16/h3-12,19H,2H2,1H3/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.189 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.64612	SlogP: 3.44352	Reactive groups: 1

Topological Properties
Globularity: 0.0284007	Sterimol/B1: 2.84489	Sterimol/B2: 3.01064	Sterimol/B3: 3.26059
Sterimol/B4: 8.20869	Sterimol/L: 15.1474

Surface and Volume Properties
Accessible surface: 525.828	Positive charged surface: 297.886	Negative charged surface: 227.941	Volume: 280.75
Hydrophobic surface: 454.898	Hydrophilic surface: 70.93

Pharmacophoric Properties
Hydrogen bond donors: 1	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.