MMsINC Database Search


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MMsINC code: MMs00386182

Type: Neutral
Formula: C₂₀H₂₃ClFN₃+2

SMILES:

Clc1ccc(cc1)C[NH+]1CCC(n2c3c([nH+]c2C)cc(F)cc3)CC1

InChI:

InChI=1/C20H21ClFN3/c1-14-23-19-12-17(22)6-7-20(19)25(14)18-8-10-24(11-9-18)13-15-2-4-16(21)5-3-15/h2-7,12,18H,8-11,13H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7553 kcal/mol

Physical Properties
Molecular Weight: 359.876 g/mol	logS: -4.88954	SlogP: 3.33822	Reactive groups: 0

Topological Properties
Globularity: 0.100323	Sterimol/B1: 1.969	Sterimol/B2: 3.26115	Sterimol/B3: 5.01006
Sterimol/B4: 8.46336	Sterimol/L: 16.7209

Surface and Volume Properties
Accessible surface: 609.19	Positive charged surface: 366.422	Negative charged surface: 242.768	Volume: 347.875
Hydrophobic surface: 548.036	Hydrophilic surface: 61.154

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00386184
ASINEX-ZINC04858316