MMsINC Database Search


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MMsINC code: MMs00352520

Type: Ionized
Formula: C₁₄H₂₀NO₂+

SMILES:

O(C(=O)c1cc(ccc1)C)C1CC[NH+](CC1)C

InChI:

InChI=1/C14H19NO2/c1-11-4-3-5-12(10-11)14(16)17-13-6-8-15(2)9-7-13/h3-5,10,13H,6-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4624 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -2.66641	SlogP: 0.82892	Reactive groups: 0

Topological Properties
Globularity: 0.044447	Sterimol/B1: 2.34964	Sterimol/B2: 3.07086	Sterimol/B3: 3.34687
Sterimol/B4: 5.51364	Sterimol/L: 15.9209

Surface and Volume Properties
Accessible surface: 489.781	Positive charged surface: 365.283	Negative charged surface: 124.498	Volume: 249
Hydrophobic surface: 412.319	Hydrophilic surface: 77.462

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

search links for this molecule:

Parent related molecule:

MMs00352519
ASINEX-ZINC04560805