MMsINC Database Search


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MMsINC code: MMs01276624

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(CC)c1ccccc1NC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H16N2O2/c1-2-22-17-10-6-5-9-15(17)20-18(21)16-12-11-13-7-3-4-8-14(13)19-16/h3-12H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8059 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.47392	SlogP: 3.8858	Reactive groups: 0

Topological Properties
Globularity: 0.0208678	Sterimol/B1: 2.18225	Sterimol/B2: 2.3984	Sterimol/B3: 3.23086
Sterimol/B4: 8.81097	Sterimol/L: 15.6911

Surface and Volume Properties
Accessible surface: 553.723	Positive charged surface: 332.492	Negative charged surface: 215.262	Volume: 286
Hydrophobic surface: 467.71	Hydrophilic surface: 86.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.