MMsINC Database Search


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MMsINC code: MMs00883917

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₃

SMILES:

Clc1cc2NC(=O)N(CCCC(=O)NCc3ccccc3)C(=O)c2cc1

InChI:

InChI=1/C19H18ClN3O3/c20-14-8-9-15-16(11-14)22-19(26)23(18(15)25)10-4-7-17(24)21-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,21,24)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3021 kcal/mol

Physical Properties
Molecular Weight: 371.824 g/mol	logS: -4.59036	SlogP: 3.6907	Reactive groups: 0

Topological Properties
Globularity: 0.030074	Sterimol/B1: 3.24688	Sterimol/B2: 3.80147	Sterimol/B3: 4.00869
Sterimol/B4: 4.63538	Sterimol/L: 21.7884

Surface and Volume Properties
Accessible surface: 638.24	Positive charged surface: 349.559	Negative charged surface: 288.681	Volume: 336.875
Hydrophobic surface: 496.279	Hydrophilic surface: 141.961

Pharmacophoric Properties
Hydrogen bond donors: 2	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.