MMsINC Database Search


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MMsINC code: MMs00637829

Type: Neutral
Formula: C₁₈H₁₇ClFN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)NC(=O)N1CCN(CC1)c1ccc(F)cc1

InChI:

InChI=1/C18H17ClFN3O2/c19-14-3-1-13(2-4-14)17(24)21-18(25)23-11-9-22(10-12-23)16-7-5-15(20)6-8-16/h1-8H,9-12H2,(H,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.755 kcal/mol

Physical Properties
Molecular Weight: 361.804 g/mol	logS: -4.55341	SlogP: 3.1511	Reactive groups: 0

Topological Properties
Globularity: 0.0345783	Sterimol/B1: 2.097	Sterimol/B2: 4.13695	Sterimol/B3: 4.64871
Sterimol/B4: 5.34628	Sterimol/L: 18.586

Surface and Volume Properties
Accessible surface: 591.837	Positive charged surface: 309.01	Negative charged surface: 282.826	Volume: 319.25
Hydrophobic surface: 511.182	Hydrophilic surface: 80.655

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.