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MMsINC code: MMs01757973

Type: Neutral
Formula: C₂₀H₂₂ClN₄+

SMILES:

Clc1ccc(cc1)-c1nnc(NCC[NH+]2CCCC2)c2c1cccc2

InChI:

InChI=1/C20H21ClN4/c21-16-9-7-15(8-10-16)19-17-5-1-2-6-18(17)20(24-23-19)22-11-14-25-12-3-4-13-25/h1-2,5-10H,3-4,11-14H2,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.929 kcal/mol

Physical Properties
Molecular Weight: 353.877 g/mol	logS: -5.66051	SlogP: 3.0408	Reactive groups: 0

Topological Properties
Globularity: 0.0377842	Sterimol/B1: 3.04687	Sterimol/B2: 3.50663	Sterimol/B3: 3.53379
Sterimol/B4: 8.54564	Sterimol/L: 19.5714

Surface and Volume Properties
Accessible surface: 642.906	Positive charged surface: 389.342	Negative charged surface: 241.8	Volume: 347.875
Hydrophobic surface: 559.266	Hydrophilic surface: 83.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs01757974
IBS-ZINC00754661