MMsINC Database Search


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MMsINC code: MMs00973709

Type: Ionized
Formula: C₁₈H₂₁N₂O+

SMILES:

OC(C[NH+](Cc1ccccc1)C)c1cc2[nH]ccc2cc1

InChI:

InChI=1/C18H20N2O/c1-20(12-14-5-3-2-4-6-14)13-18(21)16-8-7-15-9-10-19-17(15)11-16/h2-11,18-19,21H,12-13H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3578 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -3.0872	SlogP: 2.2781	Reactive groups: 0

Topological Properties
Globularity: 0.0806093	Sterimol/B1: 2.08926	Sterimol/B2: 3.33907	Sterimol/B3: 3.85769
Sterimol/B4: 5.91552	Sterimol/L: 17.5456

Surface and Volume Properties
Accessible surface: 552.947	Positive charged surface: 359.058	Negative charged surface: 187.074	Volume: 297.75
Hydrophobic surface: 442.572	Hydrophilic surface: 110.375

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00973708
CHEMDIV-ZINC04959173