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MMsINC code: MMs00710948

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

O1CC[NH+](CC1)CCCOc1cc(ccc1)C

InChI:

InChI=1/C14H21NO2/c1-13-4-2-5-14(12-13)17-9-3-6-15-7-10-16-11-8-15/h2,4-5,12H,3,6-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9561 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -2.27593	SlogP: 0.67902	Reactive groups: 0

Topological Properties
Globularity: 0.0303203	Sterimol/B1: 2.24979	Sterimol/B2: 2.79505	Sterimol/B3: 3.59785
Sterimol/B4: 5.85702	Sterimol/L: 16.7263

Surface and Volume Properties
Accessible surface: 511.799	Positive charged surface: 399.132	Negative charged surface: 112.667	Volume: 256.625
Hydrophobic surface: 468.499	Hydrophilic surface: 43.3

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

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:

MMs00710947
CHEMBRIDGE-ZINC02493516