MMsINC Database Search


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MMsINC code: MMs01433168

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂

SMILES:

Clc1ccc(OCC(=O)Nc2n(ncc2)Cc2ccccc2)cc1

InChI:

InChI=1/C18H16ClN3O2/c19-15-6-8-16(9-7-15)24-13-18(23)21-17-10-11-20-22(17)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.692 kcal/mol

Physical Properties
Molecular Weight: 341.798 g/mol	logS: -4.57519	SlogP: 3.8687	Reactive groups: 0

Topological Properties
Globularity: 0.0472653	Sterimol/B1: 2.14358	Sterimol/B2: 2.28133	Sterimol/B3: 4.7125
Sterimol/B4: 8.57641	Sterimol/L: 18.1233

Surface and Volume Properties
Accessible surface: 598.907	Positive charged surface: 317.915	Negative charged surface: 280.992	Volume: 316.5
Hydrophobic surface: 535.561	Hydrophilic surface: 63.346

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.