MMsINC Database Search


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MMsINC code: MMs02145771

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)Cn1ccnc1COC(=O)Nc1ccccc1

InChI:

InChI=1/C18H16ClN3O2/c19-15-8-6-14(7-9-15)12-22-11-10-20-17(22)13-24-18(23)21-16-4-2-1-3-5-16/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)=59.4071 kcal/mol

Physical Properties
Molecular Weight: 341.798 g/mol	logS: -4.26393	SlogP: 4.8663	Reactive groups: 0

Topological Properties
Globularity: 0.0955659	Sterimol/B1: 3.49011	Sterimol/B2: 4.11547	Sterimol/B3: 4.62639
Sterimol/B4: 6.96128	Sterimol/L: 15.4836

Surface and Volume Properties
Accessible surface: 579.98	Positive charged surface: 317.024	Negative charged surface: 262.956	Volume: 317.625
Hydrophobic surface: 487.106	Hydrophilic surface: 92.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.