MMsINC Database Search


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MMsINC code: MMs01544661

Type: Neutral
Formula: C₂₀H₂₆FN₃O₃

SMILES:

Fc1ccc(cc1)C1(NC(=O)N(CC(=O)N(C)C2CCCCC2)C1=O)CC

InChI:

InChI=1/C20H26FN3O3/c1-3-20(14-9-11-15(21)12-10-14)18(26)24(19(27)22-20)13-17(25)23(2)16-7-5-4-6-8-16/h9-12,16H,3-8,13H2,1-2H3,(H,22,27)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0781 kcal/mol

Physical Properties
Molecular Weight: 375.444 g/mol	logS: -4.16407	SlogP: 3.0854	Reactive groups: 0

Topological Properties
Globularity: 0.0872711	Sterimol/B1: 2.03242	Sterimol/B2: 3.38539	Sterimol/B3: 4.38806
Sterimol/B4: 9.30506	Sterimol/L: 15.2631

Surface and Volume Properties
Accessible surface: 625.455	Positive charged surface: 402.2	Negative charged surface: 223.255	Volume: 358.375
Hydrophobic surface: 508.823	Hydrophilic surface: 116.632

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

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.