MMsINC Database Search


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MMsINC code: MMs00394993

Type: Neutral
Formula: C₁₉H₁₉ClFN₃O₂

SMILES:

Clc1ccccc1C(=O)NC1CCN(CC1)C(=O)Nc1ccccc1F

InChI:

InChI=1/C19H19ClFN3O2/c20-15-6-2-1-5-14(15)18(25)22-13-9-11-24(12-10-13)19(26)23-17-8-4-3-7-16(17)21/h1-8,13H,9-12H2,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2614 kcal/mol

Physical Properties
Molecular Weight: 375.831 g/mol	logS: -4.84432	SlogP: 3.9054	Reactive groups: 0

Topological Properties
Globularity: 0.0678221	Sterimol/B1: 2.16888	Sterimol/B2: 2.66094	Sterimol/B3: 5.5054
Sterimol/B4: 6.1029	Sterimol/L: 19.4706

Surface and Volume Properties
Accessible surface: 615.704	Positive charged surface: 347.79	Negative charged surface: 267.914	Volume: 334.375
Hydrophobic surface: 558.673	Hydrophilic surface: 57.031

Pharmacophoric Properties
Hydrogen bond donors: 2	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.