MMsINC Database Search


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MMsINC code: MMs00588492

Type: Neutral
Formula: C₂₁H₂₅FN₂O

SMILES:

Fc1ccc(cc1)CCNC(=O)NC(C)(C)c1cc(ccc1)C(C)=C

InChI:

InChI=1/C21H25FN2O/c1-15(2)17-6-5-7-18(14-17)21(3,4)24-20(25)23-13-12-16-8-10-19(22)11-9-16/h5-11,14H,1,12-13H2,2-4H3,(H2,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6331 kcal/mol

Physical Properties
Molecular Weight: 340.442 g/mol	logS: -5.57809	SlogP: 4.94727	Reactive groups: 1

Topological Properties
Globularity: 0.0547377	Sterimol/B1: 2.77869	Sterimol/B2: 2.94306	Sterimol/B3: 4.54015
Sterimol/B4: 7.87619	Sterimol/L: 18.9764

Surface and Volume Properties
Accessible surface: 658.359	Positive charged surface: 390.986	Negative charged surface: 267.373	Volume: 350.25
Hydrophobic surface: 546.503	Hydrophilic surface: 111.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.