MMsINC Database Search


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MMsINC code: MMs02174160

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)/C(=N/OC(=O)C(C)c1ccc(cc1)CC(C)C)/N

InChI:

InChI=1/C20H23ClN2O2/c1-13(2)12-15-4-6-16(7-5-15)14(3)20(24)25-23-19(22)17-8-10-18(21)11-9-17/h4-11,13-14H,12H2,1-3H3,(H2,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.335 kcal/mol

Physical Properties
Molecular Weight: 358.869 g/mol	logS: -6.94534	SlogP: 4.50567	Reactive groups: 0

Topological Properties
Globularity: 0.0374832	Sterimol/B1: 1.969	Sterimol/B2: 5.02249	Sterimol/B3: 5.14418
Sterimol/B4: 5.41716	Sterimol/L: 20.6513

Surface and Volume Properties
Accessible surface: 656.18	Positive charged surface: 372.268	Negative charged surface: 283.912	Volume: 352.875
Hydrophobic surface: 504.625	Hydrophilic surface: 151.555

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

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Ions/Tautomers related molecules: no related molecules available.