MMsINC Database Search


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MMsINC code: MMs00424801

Type: Ionized
Formula: C₁₂H₂₀NO₂+

SMILES:

O(CC)c1ccc(cc1)C([NH2+]CCO)C

InChI:

InChI=1/C12H19NO2/c1-3-15-12-6-4-11(5-7-12)10(2)13-8-9-14/h4-7,10,13-14H,3,8-9H2,1-2H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.664 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -1.60325	SlogP: 0.7975	Reactive groups: 0

Topological Properties
Globularity: 0.0863611	Sterimol/B1: 2.97522	Sterimol/B2: 3.62107	Sterimol/B3: 4.01202
Sterimol/B4: 4.50688	Sterimol/L: 15.2453

Surface and Volume Properties
Accessible surface: 474.577	Positive charged surface: 362.467	Negative charged surface: 112.111	Volume: 229.5
Hydrophobic surface: 365.299	Hydrophilic surface: 109.278

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:

MMs00424800
ASINEX-ZINC04992664