MMsINC Database Search


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MMsINC code: MMs02302136

Type: Ionized
Formula: C₁₈H₂₄NO+

SMILES:

OC(C([NH+](CC)CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H23NO/c1-3-19(4-2)17(15-11-7-5-8-12-15)18(20)16-13-9-6-10-14-16/h5-14,17-18,20H,3-4H2,1-2H3/p+1/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3426 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -3.45172	SlogP: 2.577	Reactive groups: 0

Topological Properties
Globularity: 0.28127	Sterimol/B1: 2.51323	Sterimol/B2: 3.844	Sterimol/B3: 5.02715
Sterimol/B4: 6.7385	Sterimol/L: 14.5515

Surface and Volume Properties
Accessible surface: 511.139	Positive charged surface: 334.26	Negative charged surface: 176.878	Volume: 302.75
Hydrophobic surface: 428.337	Hydrophilic surface: 82.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02302135
NCID-ZINC01666010