MMsINC Database Search


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MMsINC code: MMs03385971

Type: Neutral
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CCOC)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H26N2O2/c1-21(2,3)16-9-11-17(12-10-16)25-15-20-22-18-7-5-6-8-19(18)23(20)13-14-24-4/h5-12H,13-15H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.851 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -5.48652	SlogP: 4.5111	Reactive groups: 0

Topological Properties
Globularity: 0.0365804	Sterimol/B1: 2.16663	Sterimol/B2: 4.85062	Sterimol/B3: 5.45562
Sterimol/B4: 7.16386	Sterimol/L: 18.0508

Surface and Volume Properties
Accessible surface: 650.283	Positive charged surface: 461.547	Negative charged surface: 188.735	Volume: 354.875
Hydrophobic surface: 529.5	Hydrophilic surface: 120.783

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.