MMsINC Database Search


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MMsINC code: MMs01012811

Type: Ionized
Formula: C₁₄H₁₈N₃O₂+

SMILES:

O(CC(=O)N1CC[NH+](CC1)C)c1ccccc1C#N

InChI:

InChI=1/C14H17N3O2/c1-16-6-8-17(9-7-16)14(18)11-19-13-5-3-2-4-12(13)10-15/h2-5H,6-9,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5668 kcal/mol

Physical Properties
Molecular Weight: 260.317 g/mol	logS: -1.87511	SlogP: -0.706016	Reactive groups: 0

Topological Properties
Globularity: 0.0551143	Sterimol/B1: 2.48259	Sterimol/B2: 3.51767	Sterimol/B3: 4.5495
Sterimol/B4: 6.25423	Sterimol/L: 15.5557

Surface and Volume Properties
Accessible surface: 512.932	Positive charged surface: 370.927	Negative charged surface: 142.005	Volume: 263
Hydrophobic surface: 355.107	Hydrophilic surface: 157.825

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01012810
CHEMDIV-ZINC06750037