MMsINC Database Search


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MMsINC code: MMs00716109

Type: Ionized
Formula: C₂₄H₂₄ClN₂O+

SMILES:

Clc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H23ClN2O/c25-23-12-6-19(7-13-23)18-26-14-16-27(17-15-26)24(28)22-10-8-21(9-11-22)20-4-2-1-3-5-20/h1-13H,14-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.894 kcal/mol

Physical Properties
Molecular Weight: 391.922 g/mol	logS: -6.37593	SlogP: 3.8143	Reactive groups: 0

Topological Properties
Globularity: 0.0513126	Sterimol/B1: 3.7096	Sterimol/B2: 3.72163	Sterimol/B3: 4.55557
Sterimol/B4: 7.61252	Sterimol/L: 19.3676

Surface and Volume Properties
Accessible surface: 699.525	Positive charged surface: 406.683	Negative charged surface: 287.48	Volume: 393.625
Hydrophobic surface: 647.765	Hydrophilic surface: 51.76

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00716108
CHEMBRIDGE-ZINC02770593