MMsINC Database Search


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MMsINC code: MMs00928473

Type: Ionized
Formula: C₁₉H₂₂ClN₂O+

SMILES:

Clc1ccccc1C[NH+]1CCN(CC1)C(=O)Cc1ccccc1

InChI:

InChI=1/C19H21ClN2O/c20-18-9-5-4-8-17(18)15-21-10-12-22(13-11-21)19(23)14-16-6-2-1-3-7-16/h1-9H,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.46 kcal/mol

Physical Properties
Molecular Weight: 329.851 g/mol	logS: -4.01102	SlogP: 2.07617	Reactive groups: 0

Topological Properties
Globularity: 0.0763557	Sterimol/B1: 3.39691	Sterimol/B2: 3.76631	Sterimol/B3: 3.94916
Sterimol/B4: 5.12555	Sterimol/L: 18.2462

Surface and Volume Properties
Accessible surface: 595.593	Positive charged surface: 370.423	Negative charged surface: 225.17	Volume: 331
Hydrophobic surface: 549.836	Hydrophilic surface: 45.757

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

search links for this molecule:

Parent related molecule:

MMs00928472
CHEMDIV-ZINC04133885