MMsINC Database Search


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MMsINC code: MMs01673909

Type: Ionized
Formula: C₁₇H₁₇ClFN₂O+

SMILES:

Clc1cc(F)c(NC(=O)C[NH+]2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C17H16ClFN2O/c18-14-5-6-16(15(19)9-14)20-17(22)11-21-8-7-12-3-1-2-4-13(12)10-21/h1-6,9H,7-8,10-11H2,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0485 kcal/mol

Physical Properties
Molecular Weight: 319.787 g/mol	logS: -4.44151	SlogP: 2.32517	Reactive groups: 0

Topological Properties
Globularity: 0.0578213	Sterimol/B1: 3.26292	Sterimol/B2: 3.32086	Sterimol/B3: 3.35107
Sterimol/B4: 5.97791	Sterimol/L: 17.898

Surface and Volume Properties
Accessible surface: 554.571	Positive charged surface: 308.433	Negative charged surface: 246.138	Volume: 298.125
Hydrophobic surface: 499.996	Hydrophilic surface: 54.575

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:

MMs01673908
ENAMINE-ZINC06559315