MMsINC Database Search


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MMsINC code: MMs00427419

Type: Ionized
Formula: C₂₂H₂₄ClN₂O₂+

SMILES:

Clc1ccccc1COc1ccc(cc1OCC)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C22H23ClN2O2/c1-2-26-22-13-17(14-24-15-19-8-5-6-12-25-19)10-11-21(22)27-16-18-7-3-4-9-20(18)23/h3-13,24H,2,14-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1025 kcal/mol

Physical Properties
Molecular Weight: 383.899 g/mol	logS: -4.69383	SlogP: 4.7755	Reactive groups: 0

Topological Properties
Globularity: 0.0816992	Sterimol/B1: 2.40904	Sterimol/B2: 3.03585	Sterimol/B3: 5.7143
Sterimol/B4: 9.72548	Sterimol/L: 20.1958

Surface and Volume Properties
Accessible surface: 713.402	Positive charged surface: 457.64	Negative charged surface: 255.762	Volume: 382.25
Hydrophobic surface: 654.696	Hydrophilic surface: 58.706

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00427418
ASINEX-ZINC04998075