MMsINC Database Search


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MMsINC code: MMs00833599

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)C(=O)Cc1ccccc1

InChI:

InChI=1/C19H19ClN2O2/c20-17-8-4-7-16(14-17)19(24)22-11-9-21(10-12-22)18(23)13-15-5-2-1-3-6-15/h1-8,14H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1798 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.2041	SlogP: 2.86707	Reactive groups: 0

Topological Properties
Globularity: 0.0684948	Sterimol/B1: 3.49556	Sterimol/B2: 3.88474	Sterimol/B3: 4.9429
Sterimol/B4: 5.25496	Sterimol/L: 17.6522

Surface and Volume Properties
Accessible surface: 592.151	Positive charged surface: 338.148	Negative charged surface: 254.003	Volume: 323.25
Hydrophobic surface: 535.659	Hydrophilic surface: 56.492

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.