MMsINC Database Search


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MMsINC code: MMs02129714

Type: Neutral
Formula: C₁₈H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C1CCCCC1

InChI:

InChI=1/C18H23ClN2O2/c19-16-8-6-15(7-9-16)18(23)21-12-10-20(11-13-21)17(22)14-4-2-1-3-5-14/h6-9,14H,1-5,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4548 kcal/mol

Physical Properties
Molecular Weight: 334.847 g/mol	logS: -4.22925	SlogP: 3.2047	Reactive groups: 0

Topological Properties
Globularity: 0.0586314	Sterimol/B1: 3.04523	Sterimol/B2: 3.27227	Sterimol/B3: 4.0841
Sterimol/B4: 4.76302	Sterimol/L: 18.1424

Surface and Volume Properties
Accessible surface: 573.004	Positive charged surface: 361.251	Negative charged surface: 211.753	Volume: 319.625
Hydrophobic surface: 513.009	Hydrophilic surface: 59.995

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.