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MMsINC code: MMs02308083

Type: Ionized
Formula: C₂₀H₂₈ClN₂O+

SMILES:

Clc1ccc(cc1)C[NH+](Cc1ccc(N(CC)CC)cc1)CCO

InChI:

InChI=1/C20H27ClN2O/c1-3-23(4-2)20-11-7-18(8-12-20)16-22(13-14-24)15-17-5-9-19(21)10-6-17/h5-12,24H,3-4,13-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5757 kcal/mol

Physical Properties
Molecular Weight: 347.91 g/mol	logS: -4.11342	SlogP: 3.2964	Reactive groups: 0

Topological Properties
Globularity: 0.123529	Sterimol/B1: 3.4662	Sterimol/B2: 4.02386	Sterimol/B3: 4.59052
Sterimol/B4: 7.69997	Sterimol/L: 16.2155

Surface and Volume Properties
Accessible surface: 642.582	Positive charged surface: 432.835	Negative charged surface: 209.747	Volume: 364.75
Hydrophobic surface: 543.55	Hydrophilic surface: 99.032

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

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Parent related molecule:

MMs02308082
NCID-ZINC01671990