MMsINC Database Search


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MMsINC code: MMs02345190

Type: Ionized
Formula: C₁₈H₂₂NO+

SMILES:

OC(C([NH+]1CCCC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO/c20-18(16-11-5-2-6-12-16)17(19-13-7-8-14-19)15-9-3-1-4-10-15/h1-6,9-12,17-18,20H,7-8,13-14H2/p+1/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2868 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -3.34968	SlogP: 2.331	Reactive groups: 0

Topological Properties
Globularity: 0.184946	Sterimol/B1: 2.48761	Sterimol/B2: 3.60712	Sterimol/B3: 3.97611
Sterimol/B4: 7.96893	Sterimol/L: 13.6456

Surface and Volume Properties
Accessible surface: 511.835	Positive charged surface: 360.395	Negative charged surface: 151.441	Volume: 290.875
Hydrophobic surface: 466.582	Hydrophilic surface: 45.253

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

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Parent related molecule:

MMs02345189
NCID-ZINC01720213