MMsINC Database Search


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MMsINC code: MMs00556200

Type: Ionized
Formula: C₁₅H₁₉ClN₃O₂+

SMILES:

Clc1ccc(cc1)C[NH+]1CCN(CC1)C1CC(=O)NC1=O

InChI:

InChI=1/C15H18ClN3O2/c16-12-3-1-11(2-4-12)10-18-5-7-19(8-6-18)13-9-14(20)17-15(13)21/h1-4,13H,5-10H2,(H,17,20,21)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0993 kcal/mol

Physical Properties
Molecular Weight: 308.789 g/mol	logS: -2.6036	SlogP: -0.278	Reactive groups: 0

Topological Properties
Globularity: 0.124738	Sterimol/B1: 3.08249	Sterimol/B2: 4.16886	Sterimol/B3: 4.8182
Sterimol/B4: 4.96865	Sterimol/L: 15.3885

Surface and Volume Properties
Accessible surface: 527.493	Positive charged surface: 320.83	Negative charged surface: 206.663	Volume: 285.125
Hydrophobic surface: 385.828	Hydrophilic surface: 141.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00556199
CHEMBLOCK-ZINC04547604