MMsINC Database Search


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MMsINC code: MMs01604445

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃

SMILES:

Clc1ccccc1CN(C(=O)CN1NC(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C18H16ClN3O3/c1-21(10-12-6-2-5-9-15(12)19)16(23)11-22-18(25)14-8-4-3-7-13(14)17(24)20-22/h2-9H,10-11H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5309 kcal/mol

Physical Properties
Molecular Weight: 357.797 g/mol	logS: -4.40068	SlogP: 2.3656	Reactive groups: 0

Topological Properties
Globularity: 0.088683	Sterimol/B1: 2.313	Sterimol/B2: 2.5579	Sterimol/B3: 6.01543
Sterimol/B4: 7.27987	Sterimol/L: 15.8753

Surface and Volume Properties
Accessible surface: 574.77	Positive charged surface: 313.965	Negative charged surface: 260.805	Volume: 319.625
Hydrophobic surface: 451.053	Hydrophilic surface: 123.717

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.