MMsINC Database Search


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MMsINC code: MMs00682423

Type: Neutral
Formula: C₂₁H₁₇ClN₄O

SMILES:

Clc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4C)cc3n2)cc1

InChI:

InChI=1/C21H17ClN4O/c1-13-5-3-4-6-17(13)21(27)23-18-12-20-19(11-14(18)2)24-26(25-20)16-9-7-15(22)8-10-16/h3-12H,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.019 kcal/mol

Physical Properties
Molecular Weight: 376.847 g/mol	logS: -6.2132	SlogP: 4.94304	Reactive groups: 0

Topological Properties
Globularity: 0.0103136	Sterimol/B1: 2.41059	Sterimol/B2: 2.54957	Sterimol/B3: 3.15529
Sterimol/B4: 8.53184	Sterimol/L: 20.6291

Surface and Volume Properties
Accessible surface: 631.374	Positive charged surface: 313.527	Negative charged surface: 317.847	Volume: 350.625
Hydrophobic surface: 562.241	Hydrophilic surface: 69.133

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.