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MMsINC code: MMs01037801

Type: Ionized
Formula: C₂₅H₂₆F₂N₃O+

SMILES:

Fc1ccc(cc1)C([NH+]1CCN(CC1)C(=O)NCc1ccccc1)c1ccc(F)cc1

InChI:

InChI=1/C25H25F2N3O/c26-22-10-6-20(7-11-22)24(21-8-12-23(27)13-9-21)29-14-16-30(17-15-29)25(31)28-18-19-4-2-1-3-5-19/h1-13,24H,14-18H2,(H,28,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0147 kcal/mol

Physical Properties
Molecular Weight: 422.499 g/mol	logS: -5.41434	SlogP: 3.5264	Reactive groups: 0

Topological Properties
Globularity: 0.0754179	Sterimol/B1: 3.78263	Sterimol/B2: 4.26517	Sterimol/B3: 5.37106
Sterimol/B4: 6.52737	Sterimol/L: 18.8026

Surface and Volume Properties
Accessible surface: 719.203	Positive charged surface: 436.121	Negative charged surface: 283.082	Volume: 414.5
Hydrophobic surface: 658.74	Hydrophilic surface: 60.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01037800
CHEMDIV-ZINC06810124