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MMsINC code: MMs01764385

Type: Ionized
Formula: C₂₅H₂₆FN₂O₂+

SMILES:

Fc1ccc(OCC(=O)N2CC[NH+](CC2)C(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C25H25FN2O2/c26-22-11-13-23(14-12-22)30-19-24(29)27-15-17-28(18-16-27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.204 kcal/mol

Physical Properties
Molecular Weight: 405.493 g/mol	logS: -5.35496	SlogP: 2.8167	Reactive groups: 0

Topological Properties
Globularity: 0.0604754	Sterimol/B1: 2.51663	Sterimol/B2: 3.56865	Sterimol/B3: 4.23432
Sterimol/B4: 9.01355	Sterimol/L: 19.4452

Surface and Volume Properties
Accessible surface: 707.592	Positive charged surface: 429.05	Negative charged surface: 278.542	Volume: 407.625
Hydrophobic surface: 652.831	Hydrophilic surface: 54.761

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01764384
IBS-ZINC01252772