MMsINC Database Search


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MMsINC code: MMs02891096

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(c1ccc(NC)cc1)c1ccc(NC)cc1

InChI:

InChI=1/C15H16N2O/c1-16-13-7-3-11(4-8-13)15(18)12-5-9-14(17-2)10-6-12/h3-10,16-17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6967 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.05061	SlogP: 3.001	Reactive groups: 0

Topological Properties
Globularity: 0.0264031	Sterimol/B1: 2.16019	Sterimol/B2: 2.55816	Sterimol/B3: 3.1523
Sterimol/B4: 7.07534	Sterimol/L: 14.8897

Surface and Volume Properties
Accessible surface: 483.477	Positive charged surface: 343.722	Negative charged surface: 139.755	Volume: 245.625
Hydrophobic surface: 400.159	Hydrophilic surface: 83.318

Pharmacophoric Properties
Hydrogen bond donors: 2	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.