MMsINC Database Search


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MMsINC code: MMs01790657

Type: Neutral
Formula: C₂₄H₂₂ClN₃O

SMILES:

Clc1ccccc1-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C24H22ClN3O/c25-19-12-6-4-11-17(19)22-23-18(16-10-5-7-13-20(16)27-23)14-21(28-22)24(29)26-15-8-2-1-3-9-15/h4-7,10-15,27H,1-3,8-9H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6717 kcal/mol

Physical Properties
Molecular Weight: 403.913 g/mol	logS: -7.16298	SlogP: 6.099	Reactive groups: 0

Topological Properties
Globularity: 0.043528	Sterimol/B1: 2.52599	Sterimol/B2: 3.72039	Sterimol/B3: 3.8871
Sterimol/B4: 11.4019	Sterimol/L: 17.9501

Surface and Volume Properties
Accessible surface: 665.773	Positive charged surface: 378.841	Negative charged surface: 273.045	Volume: 384.875
Hydrophobic surface: 609.162	Hydrophilic surface: 56.611

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.