MMsINC Database Search


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MMsINC code: MMs03772045

Type: Neutral
Formula: C₂₅H₂₅N₂O₂+

SMILES:

O(C)c1cc(ccc1OC)C\[N+](\C)=C/1\Nc2c(cccc2)C(=C\1)c1ccccc1

InChI:

InChI=1/C25H24N2O2/c1-27(17-18-13-14-23(28-2)24(15-18)29-3)25-16-21(19-9-5-4-6-10-19)20-11-7-8-12-22(20)26-25/h4-16H,17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.755 kcal/mol

Physical Properties
Molecular Weight: 385.487 g/mol	logS: -5.82573	SlogP: 4.88569	Reactive groups: 0

Topological Properties
Globularity: 0.139055	Sterimol/B1: 2.17425	Sterimol/B2: 3.14748	Sterimol/B3: 5.90866
Sterimol/B4: 9.08331	Sterimol/L: 16.2789

Surface and Volume Properties
Accessible surface: 678.056	Positive charged surface: 477.678	Negative charged surface: 200.378	Volume: 393.75
Hydrophobic surface: 616.498	Hydrophilic surface: 61.558

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.