MMsINC Database Search


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MMsINC code: MMs00238633

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C19H18ClNO2/c20-17-8-6-14(7-9-17)18(22)15-10-12-21(13-11-15)19(23)16-4-2-1-3-5-16/h1-9,15H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9065 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -4.56742	SlogP: 4.0751	Reactive groups: 0

Topological Properties
Globularity: 0.0815511	Sterimol/B1: 2.78273	Sterimol/B2: 2.98342	Sterimol/B3: 4.29723
Sterimol/B4: 6.6037	Sterimol/L: 16.7286

Surface and Volume Properties
Accessible surface: 562.15	Positive charged surface: 294.514	Negative charged surface: 267.637	Volume: 309.75
Hydrophobic surface: 501.465	Hydrophilic surface: 60.685

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.