MMsINC Database Search


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MMsINC code: MMs02808935

Type: Neutral
Formula: C₂₃H₂₁NO₂

SMILES:

O1c2cc(ccc2OC1)-c1cc(nc2c1CC(CC2)C)-c1ccccc1

InChI:

InChI=1/C23H21NO2/c1-15-7-9-20-19(11-15)18(13-21(24-20)16-5-3-2-4-6-16)17-8-10-22-23(12-17)26-14-25-22/h2-6,8,10,12-13,15H,7,9,11,14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8557 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -6.50743	SlogP: 5.26904	Reactive groups: 0

Topological Properties
Globularity: 0.0534745	Sterimol/B1: 2.5854	Sterimol/B2: 2.83307	Sterimol/B3: 3.89848
Sterimol/B4: 10.7209	Sterimol/L: 15.1021

Surface and Volume Properties
Accessible surface: 605.741	Positive charged surface: 388.525	Negative charged surface: 208.086	Volume: 342.875
Hydrophobic surface: 520.267	Hydrophilic surface: 85.474

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.