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MMsINC code: MMs02387625

Type: Ionized
Formula: C₂₀H₂₅ClNO+

SMILES:

Clc1cc(ccc1)C(O)(CC1[NH+](CCCC1)C)c1ccccc1

InChI:

InChI=1/C20H24ClNO/c1-22-13-6-5-12-19(22)15-20(23,16-8-3-2-4-9-16)17-10-7-11-18(21)14-17/h2-4,7-11,14,19,23H,5-6,12-13,15H2,1H3/p+1/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8498 kcal/mol

Physical Properties
Molecular Weight: 330.879 g/mol	logS: -4.48751	SlogP: 3.3447	Reactive groups: 0

Topological Properties
Globularity: 0.173346	Sterimol/B1: 1.969	Sterimol/B2: 4.10304	Sterimol/B3: 5.09808
Sterimol/B4: 9.30445	Sterimol/L: 14.1647

Surface and Volume Properties
Accessible surface: 577.239	Positive charged surface: 371.021	Negative charged surface: 206.218	Volume: 340.375
Hydrophobic surface: 520.602	Hydrophilic surface: 56.637

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

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:

MMs02387624
NCID-ZINC04429653