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NCID-ZINC00183338

MMsINC code: MMs02213674

Type: Ionized
Formula: C₁₂H₁₈NO+

SMILES:

O1CC[NH+](CC1)CCc1ccccc1

InChI:

InChI=1/C12H17NO/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13/h1-5H,6-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9917 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.58489	SlogP: 0.14417	Reactive groups: 0

Topological Properties
Globularity: 0.0799907	Sterimol/B1: 3.07163	Sterimol/B2: 3.42505	Sterimol/B3: 3.4872
Sterimol/B4: 3.66945	Sterimol/L: 13.6416

Surface and Volume Properties
Accessible surface: 429.259	Positive charged surface: 324.775	Negative charged surface: 104.483	Volume: 210.375
Hydrophobic surface: 390.839	Hydrophilic surface: 38.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02213673
NCID-ZINC00183338