MMsINC Database Search


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MMsINC code: MMs03011905

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)C(OCC(O)Cn1c2cc(C)c(cc2nc1)C)C

InChI:

InChI=1/C20H23ClN2O2/c1-13-8-19-20(9-14(13)2)23(12-22-19)10-18(24)11-25-15(3)16-4-6-17(21)7-5-16/h4-9,12,15,18,24H,10-11H2,1-3H3/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3107 kcal/mol

Physical Properties
Molecular Weight: 358.869 g/mol	logS: -5.41593	SlogP: 4.80714	Reactive groups: 0

Topological Properties
Globularity: 0.0834623	Sterimol/B1: 3.63124	Sterimol/B2: 3.90995	Sterimol/B3: 5.00358
Sterimol/B4: 5.60592	Sterimol/L: 19.242

Surface and Volume Properties
Accessible surface: 639.625	Positive charged surface: 379.003	Negative charged surface: 260.621	Volume: 350.375
Hydrophobic surface: 564.458	Hydrophilic surface: 75.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.