MMsINC Database Search


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MMsINC code: MMs01152521

Type: Neutral
Formula: C₂₄H₂₆ClFN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCCCC)-c1ccccc1F

InChI:

InChI=1/C24H26ClFN2O/c1-3-4-5-8-15-27-24(29)20-16-23(18-11-13-19(25)14-12-18)28(17(20)2)22-10-7-6-9-21(22)26/h6-7,9-14,16H,3-5,8,15H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4732 kcal/mol

Physical Properties
Molecular Weight: 412.936 g/mol	logS: -7.50458	SlogP: 6.55532	Reactive groups: 0

Topological Properties
Globularity: 0.0256553	Sterimol/B1: 3.54802	Sterimol/B2: 3.94426	Sterimol/B3: 6.11312
Sterimol/B4: 6.59976	Sterimol/L: 20.9611

Surface and Volume Properties
Accessible surface: 719.64	Positive charged surface: 416.19	Negative charged surface: 303.45	Volume: 401.25
Hydrophobic surface: 653.552	Hydrophilic surface: 66.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.