MMsINC Database Search


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MMsINC code: MMs02275057

Type: Neutral
Formula: C₂₄H₂₆NO₄+

SMILES:

O(C(C)C)c1cc2c(cc1OC)c1c([n+](c2)C)c2cc(OC)c(OC)cc2cc1

InChI:

InChI=1/C24H26NO4/c1-14(2)29-23-10-16-13-25(3)24-17(18(16)11-22(23)28-6)8-7-15-9-20(26-4)21(27-5)12-19(15)24/h7-14H,1-6H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.255 kcal/mol

Physical Properties
Molecular Weight: 392.475 g/mol	logS: -6.45474	SlogP: 5.1429	Reactive groups: 0

Topological Properties
Globularity: 0.0361547	Sterimol/B1: 2.35788	Sterimol/B2: 3.9027	Sterimol/B3: 4.66866
Sterimol/B4: 7.96203	Sterimol/L: 18.9793

Surface and Volume Properties
Accessible surface: 669.168	Positive charged surface: 513.054	Negative charged surface: 132.03	Volume: 387.25
Hydrophobic surface: 562.266	Hydrophilic surface: 106.902

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.