MMsINC Database Search


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MMsINC code: MMs03385974

Type: Neutral
Formula: C₂₅H₂₆FN₂O+

SMILES:

Fc1ccc(cc1)C[n+]1c2c([nH]c1COc1ccc(cc1)C(C)(C)C)cccc2

InChI:

InChI=1/C25H25FN2O/c1-25(2,3)19-10-14-21(15-11-19)29-17-24-27-22-6-4-5-7-23(22)28(24)16-18-8-12-20(26)13-9-18/h4-15H,16-17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.213 kcal/mol

Physical Properties
Molecular Weight: 389.494 g/mol	logS: -7.40676	SlogP: 6.0521	Reactive groups: 0

Topological Properties
Globularity: 0.0504219	Sterimol/B1: 2.21963	Sterimol/B2: 5.05634	Sterimol/B3: 5.84482
Sterimol/B4: 6.37395	Sterimol/L: 18.0382

Surface and Volume Properties
Accessible surface: 674.815	Positive charged surface: 403.177	Negative charged surface: 271.637	Volume: 394.375
Hydrophobic surface: 562.875	Hydrophilic surface: 111.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.