MMsINC Database Search


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MMsINC code: MMs01761200

Type: Neutral
Formula: C₂₁H₁₉ClFN₃O₂

SMILES:

Clc1ccccc1-c1c(noc1C)C(=O)N1CCN(CC1)c1ccccc1F

InChI:

InChI=1/C21H19ClFN3O2/c1-14-19(15-6-2-3-7-16(15)22)20(24-28-14)21(27)26-12-10-25(11-13-26)18-9-5-4-8-17(18)23/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.042 kcal/mol

Physical Properties
Molecular Weight: 399.853 g/mol	logS: -5.86392	SlogP: 4.40492	Reactive groups: 0

Topological Properties
Globularity: 0.0938216	Sterimol/B1: 2.40037	Sterimol/B2: 3.93074	Sterimol/B3: 5.07706
Sterimol/B4: 7.49862	Sterimol/L: 17.2585

Surface and Volume Properties
Accessible surface: 637.531	Positive charged surface: 356.281	Negative charged surface: 281.25	Volume: 359.5
Hydrophobic surface: 592.459	Hydrophilic surface: 45.072

Pharmacophoric Properties
Hydrogen bond donors: 0	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.