MMsINC Database Search


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MMsINC code: MMs02609367

Type: Neutral
Formula: C₂₄H₂₁ClN₄O

SMILES:

Clc1ccc(-n2ncc(c2)-c2ccccc2NC(=O)Nc2cc(cc(c2)C)C)cc1

InChI:

InChI=1/C24H21ClN4O/c1-16-11-17(2)13-20(12-16)27-24(30)28-23-6-4-3-5-22(23)18-14-26-29(15-18)21-9-7-19(25)8-10-21/h3-15H,1-2H3,(H2,27,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.304 kcal/mol

Physical Properties
Molecular Weight: 416.912 g/mol	logS: -7.51447	SlogP: 6.45354	Reactive groups: 0

Topological Properties
Globularity: 0.0248343	Sterimol/B1: 2.12399	Sterimol/B2: 2.63371	Sterimol/B3: 3.75542
Sterimol/B4: 10.5737	Sterimol/L: 20.4129

Surface and Volume Properties
Accessible surface: 720.598	Positive charged surface: 372.83	Negative charged surface: 347.768	Volume: 397.875
Hydrophobic surface: 646.094	Hydrophilic surface: 74.504

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: 1

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Ions/Tautomers related molecules: no related molecules available.