MMsINC Database Search


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MMsINC code: MMs02238971

Type: Ionized
Formula: C₁₈H₂₀NO+

SMILES:

O1C2C[NH+](CC(C12c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C18H19NO/c1-19-12-16(14-8-4-2-5-9-14)18(17(13-19)20-18)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3/p+1/t16-,17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2826 kcal/mol

Physical Properties
Molecular Weight: 266.364 g/mol	logS: -3.37619	SlogP: 1.9043	Reactive groups: 1

Topological Properties
Globularity: 0.196431	Sterimol/B1: 3.2886	Sterimol/B2: 4.0985	Sterimol/B3: 5.34069
Sterimol/B4: 5.90373	Sterimol/L: 12.5954

Surface and Volume Properties
Accessible surface: 507.133	Positive charged surface: 351.922	Negative charged surface: 155.211	Volume: 283.625
Hydrophobic surface: 454.744	Hydrophilic surface: 52.389

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02238970
NCID-ZINC01581715