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MMsINC code: MMs00818457

Type: Ionized
Formula: C₂₂H₂₄ClN₂O+

SMILES:

Clc1cc(N2CC[NH+](CC2)Cc2c3c(cccc3)c(OC)cc2)ccc1

InChI:

InChI=1/C22H23ClN2O/c1-26-22-10-9-17(20-7-2-3-8-21(20)22)16-24-11-13-25(14-12-24)19-6-4-5-18(23)15-19/h2-10,15H,11-14,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.665 kcal/mol

Physical Properties
Molecular Weight: 367.9 g/mol	logS: -5.76508	SlogP: 3.6733	Reactive groups: 0

Topological Properties
Globularity: 0.0671107	Sterimol/B1: 2.23291	Sterimol/B2: 2.60371	Sterimol/B3: 4.66352
Sterimol/B4: 8.15078	Sterimol/L: 18.5758

Surface and Volume Properties
Accessible surface: 644.648	Positive charged surface: 411.384	Negative charged surface: 223.486	Volume: 371
Hydrophobic surface: 615.94	Hydrophilic surface: 28.708

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:

MMs00818456
CHEMBRIDGE-ZINC04981127