MMsINC Database Search


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MMsINC code: MMs00673959

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1cc2nn(nc2cc1NC(=O)c1ccc(cc1)C(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C23H21ClN4O/c1-14(2)16-6-8-17(9-7-16)23(29)25-20-13-22-21(12-19(20)24)26-28(27-22)18-10-4-15(3)5-11-18/h4-14H,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.468 kcal/mol

Physical Properties
Molecular Weight: 404.901 g/mol	logS: -7.55709	SlogP: 5.75802	Reactive groups: 0

Topological Properties
Globularity: 0.0134151	Sterimol/B1: 2.89443	Sterimol/B2: 3.37705	Sterimol/B3: 3.46672
Sterimol/B4: 7.56987	Sterimol/L: 22.6633

Surface and Volume Properties
Accessible surface: 699.212	Positive charged surface: 366.566	Negative charged surface: 332.646	Volume: 382.875
Hydrophobic surface: 582.75	Hydrophilic surface: 116.462

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.