MMsINC Database Search


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MMsINC code: MMs01215798

Type: Neutral
Formula: C₂₄H₂₅ClN₄O

SMILES:

Clc1ccc(cc1)-c1nc(C)c(C)c(n1)N1CCN(CC1)C(=O)c1ccccc1C

InChI:

InChI=1/C24H25ClN4O/c1-16-6-4-5-7-21(16)24(30)29-14-12-28(13-15-29)23-17(2)18(3)26-22(27-23)19-8-10-20(25)11-9-19/h4-11H,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.189 kcal/mol

Physical Properties
Molecular Weight: 420.944 g/mol	logS: -6.87746	SlogP: 4.68466	Reactive groups: 0

Topological Properties
Globularity: 0.0927607	Sterimol/B1: 3.37462	Sterimol/B2: 5.24753	Sterimol/B3: 5.68538
Sterimol/B4: 8.13838	Sterimol/L: 16.4998

Surface and Volume Properties
Accessible surface: 697.719	Positive charged surface: 406.269	Negative charged surface: 286.202	Volume: 403.75
Hydrophobic surface: 648.968	Hydrophilic surface: 48.751

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.