MMsINC Database Search


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MMsINC code: MMs00508175

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC(Cc1ccccc1)C

InChI:

InChI=1/C20H19ClN2O2/c1-13(12-15-8-4-3-5-9-15)22-20(24)18-14(2)25-23-19(18)16-10-6-7-11-17(16)21/h3-11,13H,12H2,1-2H3,(H,22,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5372 kcal/mol

Physical Properties
Molecular Weight: 354.837 g/mol	logS: -5.7768	SlogP: 4.66439	Reactive groups: 0

Topological Properties
Globularity: 0.203972	Sterimol/B1: 3.78523	Sterimol/B2: 3.84757	Sterimol/B3: 4.64776
Sterimol/B4: 7.38117	Sterimol/L: 12.4228

Surface and Volume Properties
Accessible surface: 554.957	Positive charged surface: 294.937	Negative charged surface: 260.019	Volume: 342.25
Hydrophobic surface: 490.51	Hydrophilic surface: 64.447

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.