MMsINC Database Search


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MMsINC code: MMs03779890

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

Oc1c(cc(cc1\C=N\CC\N=C\c1cc(cc(C)c1O)C)C)C

InChI:

InChI=1/C20H24N2O2/c1-13-7-15(3)19(23)17(9-13)11-21-5-6-22-12-18-10-14(2)8-16(4)20(18)24/h7-12,23-24H,5-6H2,1-4H3/b21-11+,22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.398 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -3.92586	SlogP: 3.86948	Reactive groups: 0

Topological Properties
Globularity: 0.0339061	Sterimol/B1: 2.38639	Sterimol/B2: 2.40381	Sterimol/B3: 4.3605
Sterimol/B4: 6.76105	Sterimol/L: 18.7991

Surface and Volume Properties
Accessible surface: 656.039	Positive charged surface: 467.499	Negative charged surface: 188.539	Volume: 339
Hydrophobic surface: 566.287	Hydrophilic surface: 89.752

Pharmacophoric Properties
Hydrogen bond donors: 2	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.