MMsINC Database Search


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MMsINC code: MMs01692750

Type: Ionized
Formula: C₁₈H₂₂ClN₄O+

SMILES:

Clc1ccccc1CNC(=O)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H21ClN4O/c19-16-6-2-1-5-15(16)13-21-18(24)14-22-9-11-23(12-10-22)17-7-3-4-8-20-17/h1-8H,9-14H2,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1871 kcal/mol

Physical Properties
Molecular Weight: 345.854 g/mol	logS: -3.06251	SlogP: 1.0227	Reactive groups: 0

Topological Properties
Globularity: 0.0491645	Sterimol/B1: 2.51103	Sterimol/B2: 2.85243	Sterimol/B3: 4.58482
Sterimol/B4: 6.33013	Sterimol/L: 19.6022

Surface and Volume Properties
Accessible surface: 625.729	Positive charged surface: 412.99	Negative charged surface: 212.739	Volume: 337.75
Hydrophobic surface: 534.76	Hydrophilic surface: 90.969

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

search links for this molecule:

Parent related molecule:

MMs01692749
ENAMINE-ZINC06652174