MMsINC Database Search


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MMsINC code: MMs00696260

Type: Neutral
Formula: C₂₀H₂₄ClNO₂

SMILES:

Clc1ccc(OCCCC(=O)Nc2ccc(cc2)CCCC)cc1

InChI:

InChI=1/C20H24ClNO2/c1-2-3-5-16-7-11-18(12-8-16)22-20(23)6-4-15-24-19-13-9-17(21)10-14-19/h7-14H,2-6,15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5607 kcal/mol

Physical Properties
Molecular Weight: 345.87 g/mol	logS: -6.26925	SlogP: 5.48027	Reactive groups: 0

Topological Properties
Globularity: 0.0193649	Sterimol/B1: 2.26241	Sterimol/B2: 3.48093	Sterimol/B3: 4.59925
Sterimol/B4: 4.89635	Sterimol/L: 24.3626

Surface and Volume Properties
Accessible surface: 676.493	Positive charged surface: 414.324	Negative charged surface: 262.169	Volume: 345.375
Hydrophobic surface: 605.157	Hydrophilic surface: 71.336

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.