MMsINC Database Search


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MMsINC code: MMs01594825

Type: Ionized
Formula: C₁₉H₂₂ClFN₃O+

SMILES:

Clc1cccc(F)c1CC(=O)Nc1ccc(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C19H21ClFN3O/c1-23-9-11-24(12-10-23)15-7-5-14(6-8-15)22-19(25)13-16-17(20)3-2-4-18(16)21/h2-8H,9-13H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0155 kcal/mol

Physical Properties
Molecular Weight: 362.856 g/mol	logS: -4.39536	SlogP: 1.99497	Reactive groups: 0

Topological Properties
Globularity: 0.0421945	Sterimol/B1: 2.56554	Sterimol/B2: 3.18566	Sterimol/B3: 5.45396
Sterimol/B4: 5.76569	Sterimol/L: 19.7494

Surface and Volume Properties
Accessible surface: 630.432	Positive charged surface: 410.427	Negative charged surface: 220.005	Volume: 344.375
Hydrophobic surface: 537.491	Hydrophilic surface: 92.941

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01594824
ENAMINE-ZINC05172724