MMsINC Database Search


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MMsINC code: MMs01207929

Type: Neutral
Formula: C₂₀H₁₇ClFN₃O₃

SMILES:

Clc1cc(N2C(=O)c3c(N(CC(=O)N4CCCC4)C2=O)cccc3)ccc1F

InChI:

InChI=1/C20H17ClFN3O3/c21-15-11-13(7-8-16(15)22)25-19(27)14-5-1-2-6-17(14)24(20(25)28)12-18(26)23-9-3-4-10-23/h1-2,5-8,11H,3-4,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4586 kcal/mol

Physical Properties
Molecular Weight: 401.825 g/mol	logS: -5.19801	SlogP: 3.6883	Reactive groups: 0

Topological Properties
Globularity: 0.0915172	Sterimol/B1: 2.53196	Sterimol/B2: 3.28436	Sterimol/B3: 4.87122
Sterimol/B4: 9.62352	Sterimol/L: 15.9704

Surface and Volume Properties
Accessible surface: 624.124	Positive charged surface: 343.514	Negative charged surface: 280.611	Volume: 347.75
Hydrophobic surface: 542.153	Hydrophilic surface: 81.971

Pharmacophoric Properties
Hydrogen bond donors: 0	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.