MMsINC Database Search


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MMsINC code: MMs00192472

Type: Neutral
Formula: C₂₃H₁₉NO₂

SMILES:

o1c(ccc1C)-c1nc(cc(c1)-c1ccccc1OC)-c1ccccc1

InChI:

InChI=1/C23H19NO2/c1-16-12-13-23(26-16)21-15-18(19-10-6-7-11-22(19)25-2)14-20(24-21)17-8-4-3-5-9-17/h3-15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8304 kcal/mol

Physical Properties
Molecular Weight: 341.41 g/mol	logS: -7.2747	SlogP: 5.99262	Reactive groups: 0

Topological Properties
Globularity: 0.0858239	Sterimol/B1: 2.42187	Sterimol/B2: 3.20228	Sterimol/B3: 4.686
Sterimol/B4: 11.933	Sterimol/L: 14.7855

Surface and Volume Properties
Accessible surface: 637.611	Positive charged surface: 369.811	Negative charged surface: 256.251	Volume: 346.5
Hydrophobic surface: 612.608	Hydrophilic surface: 25.003

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.