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MMsINC code: MMs01688437

Type: Ionized
Formula: C₂₃H₂₆ClN₂O₂+

SMILES:

Clc1ccc(cc1)C(=O)CCC(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C23H25ClN2O2/c24-21-10-8-20(9-11-21)22(27)12-13-23(28)26-17-15-25(16-18-26)14-4-7-19-5-2-1-3-6-19/h1-11H,12-18H2/p+1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1327 kcal/mol

Physical Properties
Molecular Weight: 397.926 g/mol	logS: -4.55056	SlogP: 2.7434	Reactive groups: 0

Topological Properties
Globularity: 0.0176051	Sterimol/B1: 2.877	Sterimol/B2: 3.00849	Sterimol/B3: 4.05575
Sterimol/B4: 7.25952	Sterimol/L: 24.4177

Surface and Volume Properties
Accessible surface: 719.665	Positive charged surface: 436.692	Negative charged surface: 282.973	Volume: 397.875
Hydrophobic surface: 620.262	Hydrophilic surface: 99.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01688436
ENAMINE-ZINC06638488