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PUBCHEM-ZINC06228799

MMsINC code: MMs03623857

Type: Ionized
Formula: C₂₂H₂₆ClN₂O₃+

SMILES:

Clc1ccccc1C[NH+]1CCC(CC1)C(=O)NC(C(OC)=O)c1ccccc1

InChI:

InChI=1/C22H25ClN2O3/c1-28-22(27)20(16-7-3-2-4-8-16)24-21(26)17-11-13-25(14-12-17)15-18-9-5-6-10-19(18)23/h2-10,17,20H,11-15H2,1H3,(H,24,26)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2745 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.914 g/mol	logS: -4.62373	SlogP: 2.5273	Reactive groups: 0

Topological Properties
Globularity: 0.0700258	Sterimol/B1: 2.44702	Sterimol/B2: 3.89048	Sterimol/B3: 4.38843
Sterimol/B4: 8.71258	Sterimol/L: 17.7508

Surface and Volume Properties
Accessible surface: 693.682	Positive charged surface: 443.095	Negative charged surface: 250.588	Volume: 392.875
Hydrophobic surface: 617.448	Hydrophilic surface: 76.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03623856
PUBCHEM-ZINC06228799