MMsINC Database Search


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MMsINC code: MMs03248496

Type: Neutral
Formula: C₂₃H₁₉NO₂

SMILES:

O1C(=CC(N=C1c1ccccc1)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C23H19NO2/c1-25-20-14-12-17(13-15-20)21-16-22(18-8-4-2-5-9-18)26-23(24-21)19-10-6-3-7-11-19/h2-16,21H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.99 kcal/mol

Physical Properties
Molecular Weight: 341.41 g/mol	logS: -6.48798	SlogP: 5.3499	Reactive groups: 0

Topological Properties
Globularity: 0.118813	Sterimol/B1: 2.17715	Sterimol/B2: 6.07817	Sterimol/B3: 7.00004
Sterimol/B4: 7.5414	Sterimol/L: 15.3683

Surface and Volume Properties
Accessible surface: 630.203	Positive charged surface: 373.152	Negative charged surface: 257.051	Volume: 344.375
Hydrophobic surface: 599.482	Hydrophilic surface: 30.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.