MMsINC Database Search


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MMsINC code: MMs03401283

Type: Neutral
Formula: C₂₄H₂₄ClN₂O+

SMILES:

Clc1ccc(OCc2[n+](c3c([nH]2)cccc3)Cc2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C24H23ClN2O/c1-17(2)19-9-7-18(8-10-19)15-27-23-6-4-3-5-22(23)26-24(27)16-28-21-13-11-20(25)12-14-21/h3-14,17H,15-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5733 kcal/mol

Physical Properties
Molecular Weight: 391.922 g/mol	logS: -7.33085	SlogP: 6.3923	Reactive groups: 0

Topological Properties
Globularity: 0.10831	Sterimol/B1: 3.13603	Sterimol/B2: 3.81227	Sterimol/B3: 4.38813
Sterimol/B4: 10.9224	Sterimol/L: 16.443

Surface and Volume Properties
Accessible surface: 681.923	Positive charged surface: 384.841	Negative charged surface: 297.082	Volume: 387
Hydrophobic surface: 583.895	Hydrophilic surface: 98.028

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.