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MMsINC code: MMs00085324

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

O(CC(O)C[NH+]1CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C14H21NO2/c1-12-4-6-14(7-5-12)17-11-13(16)10-15-8-2-3-9-15/h4-7,13,16H,2-3,8-11H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5366 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -2.13252	SlogP: 0.41342	Reactive groups: 0

Topological Properties
Globularity: 0.0332584	Sterimol/B1: 3.04806	Sterimol/B2: 3.24095	Sterimol/B3: 3.41568
Sterimol/B4: 4.16448	Sterimol/L: 17.148

Surface and Volume Properties
Accessible surface: 504.905	Positive charged surface: 386.976	Negative charged surface: 117.929	Volume: 253.375
Hydrophobic surface: 448.131	Hydrophilic surface: 56.774

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

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Parent related molecule:

MMs00085323
ASINEX-ZINC00177589