MMsINC Database Search


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MMsINC code: MMs00162392

Type: Neutral
Formula: C₂₂H₁₉ClN₄O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1

InChI:

InChI=1/C22H19ClN4O3/c1-13-19(22(29)27(26(13)3)15-9-5-4-6-10-15)24-21(28)18-14(2)30-25-20(18)16-11-7-8-12-17(16)23/h4-12H,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.905 kcal/mol

Physical Properties
Molecular Weight: 422.872 g/mol	logS: -6.07665	SlogP: 4.15832	Reactive groups: 0

Topological Properties
Globularity: 0.105784	Sterimol/B1: 2.44177	Sterimol/B2: 2.83846	Sterimol/B3: 5.96793
Sterimol/B4: 8.93216	Sterimol/L: 17.3561

Surface and Volume Properties
Accessible surface: 669.018	Positive charged surface: 347.418	Negative charged surface: 321.6	Volume: 385.875
Hydrophobic surface: 595.204	Hydrophilic surface: 73.814

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.