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MMsINC code: MMs01067939

Type: Ionized
Formula: C₂₁H₂₇FN₃O₃+

SMILES:

Fc1ccc(cc1)-c1n(CC(=O)N2CC[NH+](CC2)C)c(C)c(c1)C(OCC)=O

InChI:

InChI=1/C21H26FN3O3/c1-4-28-21(27)18-13-19(16-5-7-17(22)8-6-16)25(15(18)2)14-20(26)24-11-9-23(3)10-12-24/h5-8,13H,4,9-12,14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1606 kcal/mol

Physical Properties
Molecular Weight: 388.463 g/mol	logS: -3.52352	SlogP: 1.40262	Reactive groups: 0

Topological Properties
Globularity: 0.0680914	Sterimol/B1: 3.39807	Sterimol/B2: 3.62863	Sterimol/B3: 4.04604
Sterimol/B4: 8.9752	Sterimol/L: 18.8504

Surface and Volume Properties
Accessible surface: 684.068	Positive charged surface: 496.315	Negative charged surface: 187.753	Volume: 380.125
Hydrophobic surface: 561.803	Hydrophilic surface: 122.265

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

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Parent related molecule:

MMs01067938
CHEMDIV-ZINC06948668