MMsINC Database Search


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MMsINC code: MMs01625443

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(NCc1ccc(cc1)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H16N2O/c1-13-6-8-14(9-7-13)12-19-18(21)17-11-10-15-4-2-3-5-16(15)20-17/h2-11H,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6507 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.51429	SlogP: 3.73962	Reactive groups: 0

Topological Properties
Globularity: 0.0429768	Sterimol/B1: 3.49272	Sterimol/B2: 3.61727	Sterimol/B3: 3.61834
Sterimol/B4: 6.81805	Sterimol/L: 16.5142

Surface and Volume Properties
Accessible surface: 552.953	Positive charged surface: 315.452	Negative charged surface: 231.937	Volume: 280.5
Hydrophobic surface: 478.962	Hydrophilic surface: 73.991

Pharmacophoric Properties
Hydrogen bond donors: 1	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.