MMsINC Database Search


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MMsINC code: MMs02366193

Type: Ionized
Formula: C₁₇H₁₅N₂O+

SMILES:

o1c(ccc1-c1ccccc1)-c1cc(ccc1)C(=[NH2+])N

InChI:

InChI=1/C17H14N2O/c18-17(19)14-8-4-7-13(11-14)16-10-9-15(20-16)12-5-2-1-3-6-12/h1-11H,(H3,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1619 kcal/mol

Physical Properties
Molecular Weight: 263.32 g/mol	logS: -6.20238	SlogP: 2.078	Reactive groups: 0

Topological Properties
Globularity: 0.0179823	Sterimol/B1: 2.8792	Sterimol/B2: 2.88687	Sterimol/B3: 3.10951
Sterimol/B4: 7.06823	Sterimol/L: 14.8241

Surface and Volume Properties
Accessible surface: 521.722	Positive charged surface: 311.221	Negative charged surface: 210.501	Volume: 267.375
Hydrophobic surface: 394.727	Hydrophilic surface: 126.995

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

MMs02366192
NCID-ZINC01758873