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MMsINC code: MMs01005179

Type: Ionized
Formula: C₂₀H₂₃ClN₃O+

SMILES:

Clc1cc(N2CC[NH+](CC2)CC(O)c2cc3[nH]ccc3cc2)ccc1

InChI:

InChI=1/C20H22ClN3O/c21-17-2-1-3-18(13-17)24-10-8-23(9-11-24)14-20(25)16-5-4-15-6-7-22-19(15)12-16/h1-7,12-13,20,22,25H,8-11,14H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.417 kcal/mol

Physical Properties
Molecular Weight: 356.877 g/mol	logS: -3.92418	SlogP: 2.3553	Reactive groups: 0

Topological Properties
Globularity: 0.034201	Sterimol/B1: 2.49628	Sterimol/B2: 2.53384	Sterimol/B3: 4.39239
Sterimol/B4: 5.7461	Sterimol/L: 20.2081

Surface and Volume Properties
Accessible surface: 628.895	Positive charged surface: 383.369	Negative charged surface: 239.406	Volume: 349.375
Hydrophobic surface: 514.486	Hydrophilic surface: 114.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01005178
CHEMDIV-ZINC06737073