MMsINC Database Search


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MMsINC code: MMs02578916

Type: Neutral
Formula: C₂₂H₂₆NO₄+

SMILES:

[o+]1c2c(cc(OC)cc2)c(N(CC)CC)cc1-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H26NO4/c1-6-23(7-2)18-14-21(15-8-10-20(25-4)22(12-15)26-5)27-19-11-9-16(24-3)13-17(18)19/h8-14H,6-7H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.605 kcal/mol

Physical Properties
Molecular Weight: 368.453 g/mol	logS: -6.23261	SlogP: 5.2529	Reactive groups: 0

Topological Properties
Globularity: 0.092666	Sterimol/B1: 2.36624	Sterimol/B2: 3.17904	Sterimol/B3: 7.26737
Sterimol/B4: 8.59675	Sterimol/L: 18.0128

Surface and Volume Properties
Accessible surface: 649.477	Positive charged surface: 502.033	Negative charged surface: 142.041	Volume: 367.75
Hydrophobic surface: 551.758	Hydrophilic surface: 97.719

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.