MMsINC Database Search


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MMsINC code: MMs00716098

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)C(=O)c1ccccc1OC

InChI:

InChI=1/C19H19ClN2O3/c1-25-17-8-3-2-7-16(17)19(24)22-11-9-21(10-12-22)18(23)14-5-4-6-15(20)13-14/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.498 kcal/mol

Physical Properties
Molecular Weight: 358.825 g/mol	logS: -4.19301	SlogP: 2.9468	Reactive groups: 0

Topological Properties
Globularity: 0.123013	Sterimol/B1: 2.48967	Sterimol/B2: 4.46483	Sterimol/B3: 5.78731
Sterimol/B4: 5.90775	Sterimol/L: 15.5573

Surface and Volume Properties
Accessible surface: 597.62	Positive charged surface: 359.297	Negative charged surface: 238.324	Volume: 327.75
Hydrophobic surface: 532.917	Hydrophilic surface: 64.703

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.