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MMsINC code: MMs03147785

Type: Ionized
Formula: C₁₂H₂₀NO₂+

SMILES:

O(C(C([NH2+]CCO)C)c1ccccc1)C

InChI:

InChI=1/C12H19NO2/c1-10(13-8-9-14)12(15-2)11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3/p+1/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3519 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -1.3683	SlogP: 0.4138	Reactive groups: 0

Topological Properties
Globularity: 0.168728	Sterimol/B1: 2.27918	Sterimol/B2: 2.28862	Sterimol/B3: 5.40076
Sterimol/B4: 6.35597	Sterimol/L: 13.6282

Surface and Volume Properties
Accessible surface: 456.855	Positive charged surface: 352.008	Negative charged surface: 104.846	Volume: 228.625
Hydrophobic surface: 378.455	Hydrophilic surface: 78.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03147784
PUBCHEM-ZINC04655697