MMsINC Database Search


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MMsINC code: MMs02241789

Type: Ionized
Formula: C₁₈H₂₀NO+

SMILES:

OC(C[NH+](C)C)c1cc2c3c(ccc2cc1)cccc3

InChI:

InChI=1/C18H19NO/c1-19(2)12-18(20)15-10-9-14-8-7-13-5-3-4-6-16(13)17(14)11-15/h3-11,18,20H,12H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3162 kcal/mol

Physical Properties
Molecular Weight: 266.364 g/mol	logS: -4.78516	SlogP: 2.2664	Reactive groups: 0

Topological Properties
Globularity: 0.0442003	Sterimol/B1: 2.45302	Sterimol/B2: 4.81887	Sterimol/B3: 4.82958
Sterimol/B4: 5.45097	Sterimol/L: 15.6059

Surface and Volume Properties
Accessible surface: 527.706	Positive charged surface: 349.82	Negative charged surface: 152.994	Volume: 283
Hydrophobic surface: 442.685	Hydrophilic surface: 85.021

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02241788
NCID-ZINC01585407