MMsINC Database Search


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MMsINC code: MMs01332111

Type: Neutral
Formula: C₂₀H₁₆N₂O₃

SMILES:

o1nc(c(-c2nc3c(cc2)cccc3)c1C)-c1ccc(OC)cc1O

InChI:

InChI=1/C20H16N2O3/c1-12-19(17-10-7-13-5-3-4-6-16(13)21-17)20(22-25-12)15-9-8-14(24-2)11-18(15)23/h3-11,23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.002 kcal/mol

Physical Properties
Molecular Weight: 332.359 g/mol	logS: -5.41195	SlogP: 4.57942	Reactive groups: 0

Topological Properties
Globularity: 0.0982649	Sterimol/B1: 2.41195	Sterimol/B2: 3.55275	Sterimol/B3: 3.95788
Sterimol/B4: 9.90559	Sterimol/L: 12.3903

Surface and Volume Properties
Accessible surface: 560.588	Positive charged surface: 333.295	Negative charged surface: 223.232	Volume: 313.375
Hydrophobic surface: 473.995	Hydrophilic surface: 86.593

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.