MMsINC Database Search


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MMsINC code: MMs00519260

Type: Neutral
Formula: C₂₁H₂₀ClNO₂

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C(=O)C2CC2)cc1C

InChI:

InChI=1/C21H20ClNO2/c1-14-12-16(8-9-19(14)22)25-11-10-23-13-18(21(24)15-6-7-15)17-4-2-3-5-20(17)23/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9584 kcal/mol

Physical Properties
Molecular Weight: 353.849 g/mol	logS: -4.92204	SlogP: 5.54122	Reactive groups: 0

Topological Properties
Globularity: 0.071842	Sterimol/B1: 3.22295	Sterimol/B2: 4.70252	Sterimol/B3: 5.04098
Sterimol/B4: 7.3346	Sterimol/L: 17.503

Surface and Volume Properties
Accessible surface: 635.216	Positive charged surface: 341.013	Negative charged surface: 288.838	Volume: 344.625
Hydrophobic surface: 551.16	Hydrophilic surface: 84.056

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.