MMsINC Database Search


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MMsINC code: MMs00121685

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1cc(C)c(NC(=O)c3ccccc3)cc1)cccc2

InChI:

InChI=1/C21H16N2O2/c1-14-13-16(21-23-18-9-5-6-10-19(18)25-21)11-12-17(14)22-20(24)15-7-3-2-4-8-15/h2-13H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1889 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -6.83101	SlogP: 5.05552	Reactive groups: 0

Topological Properties
Globularity: 0.00609349	Sterimol/B1: 2.11511	Sterimol/B2: 2.296	Sterimol/B3: 2.82327
Sterimol/B4: 7.04576	Sterimol/L: 20.1395

Surface and Volume Properties
Accessible surface: 593.544	Positive charged surface: 326.299	Negative charged surface: 267.245	Volume: 318.375
Hydrophobic surface: 527.261	Hydrophilic surface: 66.283

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.