MMsINC Database Search


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MMsINC code: MMs03120042

Type: Ionized
Formula: C₁₇H₁₇N₂O+

SMILES:

o1c(ccc1C[NH2+]Cc1cccnc1)-c1ccccc1

InChI:

InChI=1/C17H16N2O/c1-2-6-15(7-3-1)17-9-8-16(20-17)13-19-12-14-5-4-10-18-11-14/h1-11,19H,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1414 kcal/mol

Physical Properties
Molecular Weight: 265.336 g/mol	logS: -3.7575	SlogP: 3.138	Reactive groups: 0

Topological Properties
Globularity: 0.0547966	Sterimol/B1: 2.41867	Sterimol/B2: 3.13657	Sterimol/B3: 3.43478
Sterimol/B4: 8.3053	Sterimol/L: 14.7089

Surface and Volume Properties
Accessible surface: 536.531	Positive charged surface: 351.593	Negative charged surface: 184.938	Volume: 276.25
Hydrophobic surface: 490.29	Hydrophilic surface: 46.241

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:

MMs03120041
PUBCHEM-ZINC04414794