MMsINC Database Search


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MMsINC code: MMs00417705

Type: Ionized
Formula: C₁₃H₂₂N₃O₂+

SMILES:

o1cccc1CNC(=O)C(N1CC[NH+](CC1)C)C

InChI:

InChI=1/C13H21N3O2/c1-11(16-7-5-15(2)6-8-16)13(17)14-10-12-4-3-9-18-12/h3-4,9,11H,5-8,10H2,1-2H3,(H,14,17)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1961 kcal/mol

Physical Properties
Molecular Weight: 252.338 g/mol	logS: -1.53002	SlogP: -0.619	Reactive groups: 0

Topological Properties
Globularity: 0.0636784	Sterimol/B1: 2.07323	Sterimol/B2: 2.86721	Sterimol/B3: 4.27085
Sterimol/B4: 5.15683	Sterimol/L: 16.8599

Surface and Volume Properties
Accessible surface: 515.492	Positive charged surface: 386.948	Negative charged surface: 128.545	Volume: 263.625
Hydrophobic surface: 399.227	Hydrophilic surface: 116.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00417704
ASINEX-ZINC04968648