MMsINC Database Search


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MMsINC code: MMs02149876

Type: Neutral
Formula: C₂₁H₂₁ClFN₃O₂

SMILES:

Clc1cccc(F)c1-c1noc(C)c1C(=O)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C21H21ClFN3O2/c1-4-26(5-2)15-11-9-14(10-12-15)24-21(27)18-13(3)28-25-20(18)19-16(22)7-6-8-17(19)23/h6-12H,4-5H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.128 kcal/mol

Physical Properties
Molecular Weight: 401.869 g/mol	logS: -6.32089	SlogP: 5.54102	Reactive groups: 0

Topological Properties
Globularity: 0.0692942	Sterimol/B1: 3.54989	Sterimol/B2: 4.20136	Sterimol/B3: 4.46407
Sterimol/B4: 8.06614	Sterimol/L: 15.738

Surface and Volume Properties
Accessible surface: 656.735	Positive charged surface: 357.434	Negative charged surface: 299.301	Volume: 372
Hydrophobic surface: 548.979	Hydrophilic surface: 107.756

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.