MMsINC Database Search


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MMsINC code: MMs00744502

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

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

InChI:

InChI=1/C19H22ClNO2/c1-3-5-6-14-7-10-16(11-8-14)21-19(22)15-9-12-18(23-4-2)17(20)13-15/h7-13H,3-6H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.687 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -6.48633	SlogP: 5.33357	Reactive groups: 0

Topological Properties
Globularity: 0.0209673	Sterimol/B1: 2.46829	Sterimol/B2: 2.48072	Sterimol/B3: 4.50458
Sterimol/B4: 6.44061	Sterimol/L: 21.4954

Surface and Volume Properties
Accessible surface: 634.194	Positive charged surface: 382.708	Negative charged surface: 251.486	Volume: 328.75
Hydrophobic surface: 548.826	Hydrophilic surface: 85.368

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.