MMsINC Database Search


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MMsINC code: MMs03370925

Type: Ionized
Formula: C₁₅H₁₇N₂O₂+

SMILES:

O=C(NO)c1cc(ccc1)-c1ccccc1CC[NH3+]

InChI:

InChI=1/C15H16N2O2/c16-9-8-11-4-1-2-7-14(11)12-5-3-6-13(10-12)15(18)17-19/h1-7,10,19H,8-9,16H2,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6162 kcal/mol

Physical Properties
Molecular Weight: 257.313 g/mol	logS: -3.56877	SlogP: 1.25697	Reactive groups: 0

Topological Properties
Globularity: 0.104728	Sterimol/B1: 2.5475	Sterimol/B2: 3.8337	Sterimol/B3: 4.93037
Sterimol/B4: 5.28171	Sterimol/L: 13.8823

Surface and Volume Properties
Accessible surface: 469.959	Positive charged surface: 297.735	Negative charged surface: 169.483	Volume: 255.625
Hydrophobic surface: 316.46	Hydrophilic surface: 153.499

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03370924
PUBCHEM-ZINC05751583