MMsINC Database Search


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MMsINC code: MMs00433487

Type: Ionized
Formula: C₁₅H₂₀NO₂+

SMILES:

O(CC(O)C[NH+](C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C15H19NO2/c1-16(2)10-14(17)11-18-15-8-7-12-5-3-4-6-13(12)9-15/h3-9,14,17H,10-11H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1075 kcal/mol

Physical Properties
Molecular Weight: 246.33 g/mol	logS: -2.9841	SlogP: 0.724	Reactive groups: 0

Topological Properties
Globularity: 0.0251344	Sterimol/B1: 2.36283	Sterimol/B2: 3.48108	Sterimol/B3: 3.84597
Sterimol/B4: 4.90687	Sterimol/L: 17.0627

Surface and Volume Properties
Accessible surface: 515.679	Positive charged surface: 373.209	Negative charged surface: 130.821	Volume: 262.875
Hydrophobic surface: 429.895	Hydrophilic surface: 85.784

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:

MMs00433486
ASINEX-ZINC05003981