MMsINC Database Search


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MMsINC code: MMs00031662

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₃

SMILES:

Clc1cc2NC(=O)C3N(CCN(C3)C(=O)c3ccccc3)C(=O)c2cc1

InChI:

InChI=1/C19H16ClN3O3/c20-13-6-7-14-15(10-13)21-17(24)16-11-22(8-9-23(16)19(14)26)18(25)12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2,(H,21,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.832 kcal/mol

Physical Properties
Molecular Weight: 369.808 g/mol	logS: -4.49356	SlogP: 2.2589	Reactive groups: 0

Topological Properties
Globularity: 0.137512	Sterimol/B1: 3.04948	Sterimol/B2: 3.36969	Sterimol/B3: 5.02909
Sterimol/B4: 7.25087	Sterimol/L: 15.2351

Surface and Volume Properties
Accessible surface: 577.908	Positive charged surface: 300.231	Negative charged surface: 277.677	Volume: 321.25
Hydrophobic surface: 456.101	Hydrophilic surface: 121.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.