MMsINC Database Search


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MMsINC code: MMs02768782

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1ccc(N2CCCC2)cc1

InChI:

InChI=1/C19H21ClN2O2/c1-2-24-18-10-5-14(13-17(18)20)19(23)21-15-6-8-16(9-7-15)22-11-3-4-12-22/h5-10,13H,2-4,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.402 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -4.94654	SlogP: 4.5912	Reactive groups: 0

Topological Properties
Globularity: 0.0153552	Sterimol/B1: 3.13478	Sterimol/B2: 3.29724	Sterimol/B3: 3.6935
Sterimol/B4: 4.92585	Sterimol/L: 20.5972

Surface and Volume Properties
Accessible surface: 613.512	Positive charged surface: 380.477	Negative charged surface: 233.035	Volume: 327.75
Hydrophobic surface: 534.922	Hydrophilic surface: 78.59

Pharmacophoric Properties
Hydrogen bond donors: 1	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.