MMsINC Database Search


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MMsINC code: MMs01271798

Type: Ionized
Formula: C₂₂H₂₄ClN₂O+

SMILES:

Clc1cc(N2CC[NH+](CC2)Cc2c3c(ccc2O)cccc3)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.705 kcal/mol

Physical Properties
Molecular Weight: 367.9 g/mol	logS: -5.51322	SlogP: 3.67872	Reactive groups: 0

Topological Properties
Globularity: 0.0640414	Sterimol/B1: 2.5062	Sterimol/B2: 3.65261	Sterimol/B3: 3.90808
Sterimol/B4: 7.22441	Sterimol/L: 18.0631

Surface and Volume Properties
Accessible surface: 620.387	Positive charged surface: 371.01	Negative charged surface: 241.251	Volume: 364.625
Hydrophobic surface: 569.834	Hydrophilic surface: 50.553

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01271797
ENAMINE-ZINC02645400