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MMsINC code: MMs01019810

Type: Neutral
Formula: C₂₅H₂₈FN₃O₂

SMILES:

Fc1ccccc1-c1oc(C)c(n1)CN1CCC(CC1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C25H28FN3O2/c1-18-23(28-25(31-18)21-9-5-6-10-22(21)26)17-29-15-12-20(13-16-29)24(30)27-14-11-19-7-3-2-4-8-19/h2-10,20H,11-17H2,1H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3971 kcal/mol

Physical Properties
Molecular Weight: 421.516 g/mol	logS: -5.82861	SlogP: 4.62639	Reactive groups: 0

Topological Properties
Globularity: 0.0658894	Sterimol/B1: 2.29724	Sterimol/B2: 3.52442	Sterimol/B3: 6.89946
Sterimol/B4: 7.4557	Sterimol/L: 21.4926

Surface and Volume Properties
Accessible surface: 750.613	Positive charged surface: 485.354	Negative charged surface: 265.26	Volume: 416.375
Hydrophobic surface: 677.756	Hydrophilic surface: 72.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs01019811
CHEMDIV-ZINC06772214