MMsINC Database Search


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MMsINC code: MMs01139956

Type: Neutral
Formula: C₂₅H₂₂ClN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NCCc1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H22ClN3O/c1-18-11-13-20(14-12-18)29-24(17-23(28-29)21-9-5-6-10-22(21)26)25(30)27-16-15-19-7-3-2-4-8-19/h2-14,17H,15-16H2,1H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.122 kcal/mol

Physical Properties
Molecular Weight: 415.924 g/mol	logS: -7.2706	SlogP: 5.47359	Reactive groups: 0

Topological Properties
Globularity: 0.0420076	Sterimol/B1: 1.969	Sterimol/B2: 3.59604	Sterimol/B3: 3.68086
Sterimol/B4: 13.5314	Sterimol/L: 19.0695

Surface and Volume Properties
Accessible surface: 723.174	Positive charged surface: 393.231	Negative charged surface: 329.943	Volume: 404.875
Hydrophobic surface: 677.889	Hydrophilic surface: 45.285

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.