MMsINC Database Search


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MMsINC code: MMs02678132

Type: Neutral
Formula: C₂₀H₂₂NO₃+

SMILES:

O(C)c1c2c(ccc1OC)c(c[n+](c2)C)Cc1cc(OC)ccc1

InChI:

InChI=1/C20H22NO3/c1-21-12-15(10-14-6-5-7-16(11-14)22-2)17-8-9-19(23-3)20(24-4)18(17)13-21/h5-9,11-13H,10H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.217 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -3.82831	SlogP: 3.64007	Reactive groups: 0

Topological Properties
Globularity: 0.0983487	Sterimol/B1: 2.21915	Sterimol/B2: 2.89064	Sterimol/B3: 4.77386
Sterimol/B4: 10.6144	Sterimol/L: 14.9251

Surface and Volume Properties
Accessible surface: 594.906	Positive charged surface: 485.358	Negative charged surface: 101.184	Volume: 326.375
Hydrophobic surface: 526.025	Hydrophilic surface: 68.881

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

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.