MMsINC Database Search


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MMsINC code: MMs02686313

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C19H21ClN2O2/c1-24-18-10-5-14(13-17(18)20)19(23)21-15-6-8-16(9-7-15)22-11-3-2-4-12-22/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)=136.754 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -4.8211	SlogP: 4.5912	Reactive groups: 0

Topological Properties
Globularity: 0.0201126	Sterimol/B1: 3.11445	Sterimol/B2: 3.23619	Sterimol/B3: 3.57272
Sterimol/B4: 5.26431	Sterimol/L: 20.5789

Surface and Volume Properties
Accessible surface: 606.935	Positive charged surface: 386.74	Negative charged surface: 220.194	Volume: 325.75
Hydrophobic surface: 553.072	Hydrophilic surface: 53.863

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.