MMsINC Database Search


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MMsINC code: MMs03390531

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O(C)c1cc(ccc1O)\C=N\c1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C21H16N2O2/c1-25-20-12-14(10-11-19(20)24)13-22-21-15-6-2-4-8-17(15)23-18-9-5-3-7-16(18)21/h2-13,24H,1H3/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.271 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.43327	SlogP: 4.8528	Reactive groups: 0

Topological Properties
Globularity: 0.129619	Sterimol/B1: 2.111	Sterimol/B2: 5.88755	Sterimol/B3: 6.18777
Sterimol/B4: 7.13963	Sterimol/L: 14.6743

Surface and Volume Properties
Accessible surface: 593.073	Positive charged surface: 364.787	Negative charged surface: 219.418	Volume: 318
Hydrophobic surface: 505.296	Hydrophilic surface: 87.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.