MMsINC Database Search


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MMsINC code: MMs00698656

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1cc(NC(=O)C(=O)NCCCc2ccccc2)ccc1C

InChI:

InChI=1/C18H19ClN2O2/c1-13-9-10-15(12-16(13)19)21-18(23)17(22)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5241 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -4.68544	SlogP: 3.33589	Reactive groups: 0

Topological Properties
Globularity: 0.0290381	Sterimol/B1: 3.64678	Sterimol/B2: 3.66743	Sterimol/B3: 3.84703
Sterimol/B4: 5.6634	Sterimol/L: 20.147

Surface and Volume Properties
Accessible surface: 620.737	Positive charged surface: 349.899	Negative charged surface: 270.838	Volume: 318.875
Hydrophobic surface: 520.41	Hydrophilic surface: 100.327

Pharmacophoric Properties
Hydrogen bond donors: 2	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.