MMsINC Database Search


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MMsINC code: MMs00115802

Type: Neutral
Formula: C₂₀H₂₆NO₃+

SMILES:

O1CC[N+](CC1)(CC(O)COc1c2c(ccc1)cccc2)CC=C

InChI:

InChI=1/C20H26NO3/c1-2-10-21(11-13-23-14-12-21)15-18(22)16-24-20-9-5-7-17-6-3-4-8-19(17)20/h2-9,18,22H,1,10-16H2/q+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.793 kcal/mol

Physical Properties
Molecular Weight: 328.432 g/mol	logS: -3.66582	SlogP: 2.6125	Reactive groups: 0

Topological Properties
Globularity: 0.0961989	Sterimol/B1: 2.12246	Sterimol/B2: 3.79899	Sterimol/B3: 5.9072
Sterimol/B4: 6.62213	Sterimol/L: 16.8525

Surface and Volume Properties
Accessible surface: 581.671	Positive charged surface: 394.187	Negative charged surface: 177.42	Volume: 332.875
Hydrophobic surface: 497.385	Hydrophilic surface: 84.286

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.