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MMsINC code: MMs01313300

Type: Ionized
Formula: C₂₃H₃₀ClN₂O₂+

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)C[NH+](CC(C)C)CC(C)C)cc1

InChI:

InChI=1/C23H29ClN2O2/c1-16(2)13-26(14-17(3)4)15-22(27)25-21-11-10-19(24)12-20(21)23(28)18-8-6-5-7-9-18/h5-12,16-17H,13-15H2,1-4H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5609 kcal/mol

Physical Properties
Molecular Weight: 401.958 g/mol	logS: -5.72907	SlogP: 3.7064	Reactive groups: 0

Topological Properties
Globularity: 0.18254	Sterimol/B1: 2.52638	Sterimol/B2: 2.93453	Sterimol/B3: 7.94869
Sterimol/B4: 9.3615	Sterimol/L: 16.6418

Surface and Volume Properties
Accessible surface: 719.399	Positive charged surface: 435.971	Negative charged surface: 283.429	Volume: 410.5
Hydrophobic surface: 605.402	Hydrophilic surface: 113.997

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01313299
ENAMINE-ZINC03220925