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MMsINC code: MMs02941979

Type: Ionized
Formula: C₂₀H₂₅ClFN₄O+

SMILES:

Clc1ccc(cc1NC(=O)NCC[NH+]1CCN(CC1)c1ccc(F)cc1)C

InChI:

InChI=1/C20H24ClFN4O/c1-15-2-7-18(21)19(14-15)24-20(27)23-8-9-25-10-12-26(13-11-25)17-5-3-16(22)4-6-17/h2-7,14H,8-13H2,1H3,(H2,23,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1201 kcal/mol

Physical Properties
Molecular Weight: 391.898 g/mol	logS: -4.67547	SlogP: 2.31412	Reactive groups: 0

Topological Properties
Globularity: 0.0195356	Sterimol/B1: 2.00111	Sterimol/B2: 3.27638	Sterimol/B3: 3.45286
Sterimol/B4: 7.94652	Sterimol/L: 21.5481

Surface and Volume Properties
Accessible surface: 688.213	Positive charged surface: 431.765	Negative charged surface: 256.449	Volume: 374.625
Hydrophobic surface: 599.244	Hydrophilic surface: 88.969

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs02941978
PUBCHEM-ZINC02857542