MMsINC Database Search


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MMsINC code: MMs00270836

Type: Ionized
Formula: C₁₀H₁₇N₂O+

SMILES:

OCCC[NH2+]C(C)c1ncccc1

InChI:

InChI=1/C10H16N2O/c1-9(11-7-4-8-13)10-5-2-3-6-12-10/h2-3,5-6,9,11,13H,4,7-8H2,1H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3341 kcal/mol

Physical Properties
Molecular Weight: 181.259 g/mol	logS: -0.32221	SlogP: 0.1839	Reactive groups: 0

Topological Properties
Globularity: 0.0619054	Sterimol/B1: 2.15903	Sterimol/B2: 2.53479	Sterimol/B3: 3.7465
Sterimol/B4: 6.71854	Sterimol/L: 13.6588

Surface and Volume Properties
Accessible surface: 423.155	Positive charged surface: 321.485	Negative charged surface: 101.67	Volume: 198.125
Hydrophobic surface: 332.369	Hydrophilic surface: 90.786

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:

MMs00270835
ASINEX-ZINC02396125