MMsINC Database Search


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MMsINC code: MMs00658492

Type: Neutral
Formula: C₁₈H₂₃ClN₂O₂

SMILES:

Clc1cc(N2CC(CC2=O)C(=O)NC2CCCCC2)ccc1C

InChI:

InChI=1/C18H23ClN2O2/c1-12-7-8-15(10-16(12)19)21-11-13(9-17(21)22)18(23)20-14-5-3-2-4-6-14/h7-8,10,13-14H,2-6,9,11H2,1H3,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1736 kcal/mol

Physical Properties
Molecular Weight: 334.847 g/mol	logS: -3.80669	SlogP: 3.45022	Reactive groups: 0

Topological Properties
Globularity: 0.0422449	Sterimol/B1: 3.16354	Sterimol/B2: 3.83721	Sterimol/B3: 3.9902
Sterimol/B4: 5.21193	Sterimol/L: 18.6326

Surface and Volume Properties
Accessible surface: 589.723	Positive charged surface: 371.289	Negative charged surface: 218.434	Volume: 321.5
Hydrophobic surface: 518.304	Hydrophilic surface: 71.419

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.