MMsINC Database Search


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MMsINC code: MMs00807714

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1cc(NCc2ccc(cc2)C)ccc1NC(=O)c1occc1

InChI:

InChI=1/C19H17ClN2O2/c1-13-4-6-14(7-5-13)12-21-15-8-9-17(16(20)11-15)22-19(23)18-3-2-10-24-18/h2-11,21H,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5022 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -5.87901	SlogP: 5.37222	Reactive groups: 0

Topological Properties
Globularity: 0.0244935	Sterimol/B1: 3.05406	Sterimol/B2: 3.41158	Sterimol/B3: 3.80171
Sterimol/B4: 5.79758	Sterimol/L: 20.9594

Surface and Volume Properties
Accessible surface: 615.189	Positive charged surface: 314.3	Negative charged surface: 300.889	Volume: 320.75
Hydrophobic surface: 550.217	Hydrophilic surface: 64.972

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.