MMsINC Database Search


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MMsINC code: MMs00196818

Type: Ionized
Formula: C₂₂H₂₂ClN₂O+

SMILES:

Clc1cc(ccc1)C[NH+]1CCN(CC1)C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H21ClN2O/c23-19-8-3-5-17(15-19)16-24-11-13-25(14-12-24)22(26)21-10-4-7-18-6-1-2-9-20(18)21/h1-10,15H,11-14,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1387 kcal/mol

Physical Properties
Molecular Weight: 365.884 g/mol	logS: -5.82743	SlogP: 3.3005	Reactive groups: 0

Topological Properties
Globularity: 0.159498	Sterimol/B1: 3.21901	Sterimol/B2: 3.82674	Sterimol/B3: 6.31372
Sterimol/B4: 7.48274	Sterimol/L: 15.0833

Surface and Volume Properties
Accessible surface: 629.75	Positive charged surface: 357.522	Negative charged surface: 265.338	Volume: 360.125
Hydrophobic surface: 578.786	Hydrophilic surface: 50.964

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:

MMs00196817
ASINEX-ZINC00860369