MMsINC Database Search


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MMsINC code: MMs02422714

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

Oc1ccccc1/C(=N/N=C(\CCC)/c1ccccc1O)/CCC

InChI:

InChI=1/C20H24N2O2/c1-3-9-17(15-11-5-7-13-19(15)23)21-22-18(10-4-2)16-12-6-8-14-20(16)24/h5-8,11-14,23-24H,3-4,9-10H2,1-2H3/b21-17-,22-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4871 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -4.8153	SlogP: 4.8914	Reactive groups: 0

Topological Properties
Globularity: 0.113293	Sterimol/B1: 2.55542	Sterimol/B2: 3.77437	Sterimol/B3: 5.10347
Sterimol/B4: 8.8843	Sterimol/L: 14.7094

Surface and Volume Properties
Accessible surface: 598.678	Positive charged surface: 401.122	Negative charged surface: 197.556	Volume: 338.375
Hydrophobic surface: 494.308	Hydrophilic surface: 104.37

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.