MMsINC Database Search


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MMsINC code: MMs02617620

Type: Neutral
Formula: C₂₀H₂₄NO₃+

SMILES:

O(C)c1cc2CC[N+](C3Cc4c(-c(c23)c1O)c(OC)ccc4)(C)C

InChI:

InChI=1/C20H23NO3/c1-21(2)9-8-13-11-16(24-4)20(22)19-17(13)14(21)10-12-6-5-7-15(23-3)18(12)19/h5-7,11,14H,8-10H2,1-4H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.617 kcal/mol

Physical Properties
Molecular Weight: 326.416 g/mol	logS: -3.65888	SlogP: 3.40154	Reactive groups: 0

Topological Properties
Globularity: 0.0813262	Sterimol/B1: 2.1016	Sterimol/B2: 4.77537	Sterimol/B3: 5.07066
Sterimol/B4: 8.14021	Sterimol/L: 12.878

Surface and Volume Properties
Accessible surface: 529.279	Positive charged surface: 440.554	Negative charged surface: 80.2586	Volume: 317.75
Hydrophobic surface: 460.694	Hydrophilic surface: 68.585

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.