MMsINC Database Search


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MMsINC code: MMs03698034

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

Oc1ccccc1-c1nc2c(n1Cc1ccccc1O)cc(cc2)C

InChI:

InChI=1/C21H18N2O2/c1-14-10-11-17-18(12-14)23(13-15-6-2-4-8-19(15)24)21(22-17)16-7-3-5-9-20(16)25/h2-12,24-25H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6256 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.90217	SlogP: 4.73762	Reactive groups: 0

Topological Properties
Globularity: 0.152361	Sterimol/B1: 3.66388	Sterimol/B2: 4.28848	Sterimol/B3: 4.76269
Sterimol/B4: 6.30055	Sterimol/L: 14.7809

Surface and Volume Properties
Accessible surface: 550.753	Positive charged surface: 328.331	Negative charged surface: 222.422	Volume: 322.875
Hydrophobic surface: 458.714	Hydrophilic surface: 92.039

Pharmacophoric Properties
Hydrogen bond donors: 2	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.