MMsINC Database Search


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MMsINC code: MMs00196766

Type: Ionized
Formula: C₂₄H₂₄ClN₂O+

SMILES:

Clc1ccccc1C[NH+]1CCN(CC1)C(=O)c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.112 kcal/mol

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

Topological Properties
Globularity: 0.0572084	Sterimol/B1: 3.67023	Sterimol/B2: 3.86731	Sterimol/B3: 4.24071
Sterimol/B4: 7.61534	Sterimol/L: 18.4558

Surface and Volume Properties
Accessible surface: 678.496	Positive charged surface: 399.243	Negative charged surface: 275.5	Volume: 390.5
Hydrophobic surface: 632.49	Hydrophilic surface: 46.006

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:

MMs00196765
ASINEX-ZINC00860275