MMsINC Database Search


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MMsINC code: MMs01149690

Type: Neutral
Formula: C₂₄H₂₀ClN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NC(C)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H20ClN3O/c1-17(18-10-4-2-5-11-18)26-24(29)23-16-22(20-14-8-9-15-21(20)25)27-28(23)19-12-6-3-7-13-19/h2-17H,1H3,(H,26,29)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5797 kcal/mol

Physical Properties
Molecular Weight: 401.897 g/mol	logS: -7.06242	SlogP: 5.7792	Reactive groups: 0

Topological Properties
Globularity: 0.0641211	Sterimol/B1: 2.09586	Sterimol/B2: 5.35804	Sterimol/B3: 6.94039
Sterimol/B4: 7.84603	Sterimol/L: 16.435

Surface and Volume Properties
Accessible surface: 669.279	Positive charged surface: 340.826	Negative charged surface: 328.453	Volume: 385.25
Hydrophobic surface: 612.387	Hydrophilic surface: 56.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.