MMsINC Database Search


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MMsINC code: MMs02371003

Type: Ionized
Formula: C₁₅H₂₀NO₂+

SMILES:

O1C(CC([NH+]2CCCCC2)C1=O)c1ccccc1

InChI:

InChI=1/C15H19NO2/c17-15-13(16-9-5-2-6-10-16)11-14(18-15)12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2/p+1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5223 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -2.74487	SlogP: 1.2075	Reactive groups: 0

Topological Properties
Globularity: 0.0639757	Sterimol/B1: 2.96927	Sterimol/B2: 3.2688	Sterimol/B3: 3.54278
Sterimol/B4: 4.6226	Sterimol/L: 15.1071

Surface and Volume Properties
Accessible surface: 475.847	Positive charged surface: 326.819	Negative charged surface: 149.028	Volume: 253.875
Hydrophobic surface: 406.428	Hydrophilic surface: 69.419

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

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:

MMs02371002
NCID-ZINC01842989