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MMsINC code: MMs03043921

Type: Ionized
Formula: C₂₀H₂₈ClN₄+

SMILES:

Clc1cc(-n2nc(c3CCCCNc23)C2CCC[NH+](C2)C)ccc1C

InChI:

InChI=1/C20H27ClN4/c1-14-8-9-16(12-18(14)21)25-20-17(7-3-4-10-22-20)19(23-25)15-6-5-11-24(2)13-15/h8-9,12,15,22H,3-7,10-11,13H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2894 kcal/mol

Physical Properties
Molecular Weight: 359.925 g/mol	logS: -3.61707	SlogP: 2.97439	Reactive groups: 0

Topological Properties
Globularity: 0.0801773	Sterimol/B1: 2.41952	Sterimol/B2: 3.44329	Sterimol/B3: 4.12409
Sterimol/B4: 10.2703	Sterimol/L: 15.5096

Surface and Volume Properties
Accessible surface: 635.285	Positive charged surface: 462.522	Negative charged surface: 172.762	Volume: 365.5
Hydrophobic surface: 571.205	Hydrophilic surface: 64.08

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:

MMs03043920
PUBCHEM-ZINC03690888