MMsINC Database Search


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MMsINC code: MMs00962168

Type: Neutral
Formula: C₁₈H₁₈ClFN₄O₂

SMILES:

Clc1cc(F)ccc1CN1CCN(CC(=O)NCc2cccnc2)C1=O

InChI:

InChI=1/C18H18ClFN4O2/c19-16-8-15(20)4-3-14(16)11-23-6-7-24(18(23)26)12-17(25)22-10-13-2-1-5-21-9-13/h1-5,8-9H,6-7,10-12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4378 kcal/mol

Physical Properties
Molecular Weight: 376.819 g/mol	logS: -3.02069	SlogP: 2.9609	Reactive groups: 0

Topological Properties
Globularity: 0.0461086	Sterimol/B1: 2.60214	Sterimol/B2: 4.22898	Sterimol/B3: 4.51972
Sterimol/B4: 4.94317	Sterimol/L: 19.1902

Surface and Volume Properties
Accessible surface: 619.559	Positive charged surface: 397.624	Negative charged surface: 221.935	Volume: 337.125
Hydrophobic surface: 516.609	Hydrophilic surface: 102.95

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.