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MMsINC code: MMs02344240

Type: Ionized
Formula: C₁₂H₂₀NO₂+

SMILES:

OCC[NH+](C(C)c1ccccc1)CCO

InChI:

InChI=1/C12H19NO2/c1-11(12-5-3-2-4-6-12)13(7-9-14)8-10-15/h2-6,11,14-15H,7-10H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9213 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -1.15407	SlogP: -0.2874	Reactive groups: 0

Topological Properties
Globularity: 0.23411	Sterimol/B1: 2.32868	Sterimol/B2: 2.35802	Sterimol/B3: 5.03029
Sterimol/B4: 6.57121	Sterimol/L: 12.4299

Surface and Volume Properties
Accessible surface: 439.576	Positive charged surface: 341.07	Negative charged surface: 98.5067	Volume: 227.875
Hydrophobic surface: 334.944	Hydrophilic surface: 104.632

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02344239
NCID-ZINC01719032