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MMsINC code: MMs03044337

Type: Ionized
Formula: C₂₀H₂₈ClN₄+

SMILES:

Clc1ccccc1-n1nc(c2CCCCNc12)C1[NH+](CCCC1)CC

InChI:

InChI=1/C20H27ClN4/c1-2-24-14-8-6-12-18(24)19-15-9-5-7-13-22-20(15)25(23-19)17-11-4-3-10-16(17)21/h3-4,10-11,18,22H,2,5-9,12-14H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2472 kcal/mol

Physical Properties
Molecular Weight: 359.925 g/mol	logS: -4.04955	SlogP: 3.49917	Reactive groups: 0

Topological Properties
Globularity: 0.173426	Sterimol/B1: 2.47534	Sterimol/B2: 3.75594	Sterimol/B3: 6.29352
Sterimol/B4: 8.91423	Sterimol/L: 13.6686

Surface and Volume Properties
Accessible surface: 603.188	Positive charged surface: 426.622	Negative charged surface: 176.566	Volume: 363.5
Hydrophobic surface: 551.332	Hydrophilic surface: 51.856

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03044336
PUBCHEM-ZINC03691946