MMsINC Database Search


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MMsINC code: MMs00343335

Type: Ionized
Formula: C₁₇H₂₂N₃O₂+

SMILES:

O(CC)c1ccccc1C[NH2+]CCNC(=O)c1ccncc1

InChI:

InChI=1/C17H21N3O2/c1-2-22-16-6-4-3-5-15(16)13-19-11-12-20-17(21)14-7-9-18-10-8-14/h3-10,19H,2,11-13H2,1H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4098 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -2.16091	SlogP: 1.2401	Reactive groups: 0

Topological Properties
Globularity: 0.0339289	Sterimol/B1: 2.46851	Sterimol/B2: 3.05809	Sterimol/B3: 3.40183
Sterimol/B4: 8.31275	Sterimol/L: 18.059

Surface and Volume Properties
Accessible surface: 589.782	Positive charged surface: 428.983	Negative charged surface: 160.8	Volume: 309.625
Hydrophobic surface: 484.167	Hydrophilic surface: 105.615

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

MMs00343334
ASINEX-ZINC04498111