MMsINC Database Search


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MMsINC code: MMs00376759

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1cc(-n2nc3cc(NC(=O)c4ccc(cc4)C(C)(C)C)ccc3n2)ccc1

InChI:

InChI=1/C23H21ClN4O/c1-23(2,3)16-9-7-15(8-10-16)22(29)25-18-11-12-20-21(14-18)27-28(26-20)19-6-4-5-17(24)13-19/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)=129.255 kcal/mol

Physical Properties
Molecular Weight: 404.901 g/mol	logS: -7.59839	SlogP: 5.6237	Reactive groups: 0

Topological Properties
Globularity: 0.0163729	Sterimol/B1: 2.0427	Sterimol/B2: 4.74139	Sterimol/B3: 5.12395
Sterimol/B4: 5.38027	Sterimol/L: 22.1064

Surface and Volume Properties
Accessible surface: 685.961	Positive charged surface: 347.162	Negative charged surface: 338.799	Volume: 381.75
Hydrophobic surface: 554.882	Hydrophilic surface: 131.079

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.