MMsINC Database Search


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MMsINC code: MMs00535866

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=N\NC(=O)C(Oc1cc(ccc1C)C(C)C)C

InChI:

InChI=1/C20H23ClN2O2/c1-13(2)17-8-5-14(3)19(11-17)25-15(4)20(24)23-22-12-16-6-9-18(21)10-7-16/h5-13,15H,1-4H3,(H,23,24)/b22-12+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.865 kcal/mol

Physical Properties
Molecular Weight: 358.869 g/mol	logS: -6.3413	SlogP: 4.68942	Reactive groups: 0

Topological Properties
Globularity: 0.0402069	Sterimol/B1: 2.1648	Sterimol/B2: 4.00824	Sterimol/B3: 4.15204
Sterimol/B4: 8.08302	Sterimol/L: 20.3321

Surface and Volume Properties
Accessible surface: 664.351	Positive charged surface: 381.232	Negative charged surface: 283.119	Volume: 355.75
Hydrophobic surface: 530.607	Hydrophilic surface: 133.744

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

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Ions/Tautomers related molecules: no related molecules available.