MMsINC Database Search


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MMsINC code: MMs02373521

Type: Ionized
Formula: C₁₈H₂₀NO₂+

SMILES:

O(C)c1cc2C3[NH+](CCc2cc1OC)Cc1c3cccc1

InChI:

InChI=1/C18H19NO2/c1-20-16-9-12-7-8-19-11-13-5-3-4-6-14(13)18(19)15(12)10-17(16)21-2/h3-6,9-10,18H,7-8,11H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.426 kcal/mol

Physical Properties
Molecular Weight: 282.363 g/mol	logS: -3.40687	SlogP: 2.10967	Reactive groups: 0

Topological Properties
Globularity: 0.0434722	Sterimol/B1: 2.35426	Sterimol/B2: 3.49065	Sterimol/B3: 4.89507
Sterimol/B4: 6.58127	Sterimol/L: 15.055

Surface and Volume Properties
Accessible surface: 522.999	Positive charged surface: 401.797	Negative charged surface: 121.203	Volume: 289.5
Hydrophobic surface: 485.026	Hydrophilic surface: 37.973

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02373520
NCID-ZINC01860486