MMsINC Database Search


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MMsINC code: MMs02346966

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O1c2cc(ccc2OC1)CNc1nc2c(c3c1cccc3)cccc2

InChI:

InChI=1/C21H16N2O2/c1-2-7-17-15(5-1)16-6-3-4-8-18(16)23-21(17)22-12-14-9-10-19-20(11-14)25-13-24-19/h1-11H,12-13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0917 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.68202	SlogP: 4.9952	Reactive groups: 0

Topological Properties
Globularity: 0.046059	Sterimol/B1: 2.62448	Sterimol/B2: 3.4285	Sterimol/B3: 4.16839
Sterimol/B4: 8.82049	Sterimol/L: 17.2842

Surface and Volume Properties
Accessible surface: 580.535	Positive charged surface: 337.766	Negative charged surface: 226.163	Volume: 315.125
Hydrophobic surface: 494.134	Hydrophilic surface: 86.401

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: 0

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Ions/Tautomers related molecules: no related molecules available.