MMsINC Database Search


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MMsINC code: MMs00263147

Type: Neutral
Formula: C₂₁H₂₁FN₂O₃

SMILES:

Fc1ccc(NC(=O)C=2C(=O)N(c3c(cccc3)C=2O)CCCCC)cc1

InChI:

InChI=1/C21H21FN2O3/c1-2-3-6-13-24-17-8-5-4-7-16(17)19(25)18(21(24)27)20(26)23-15-11-9-14(22)10-12-15/h4-5,7-12,25H,2-3,6,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3046 kcal/mol

Physical Properties
Molecular Weight: 368.408 g/mol	logS: -5.6437	SlogP: 4.2703	Reactive groups: 0

Topological Properties
Globularity: 0.0258183	Sterimol/B1: 2.51375	Sterimol/B2: 2.63504	Sterimol/B3: 3.61494
Sterimol/B4: 9.7759	Sterimol/L: 18.391

Surface and Volume Properties
Accessible surface: 627.197	Positive charged surface: 373.994	Negative charged surface: 253.203	Volume: 348
Hydrophobic surface: 515.36	Hydrophilic surface: 111.837

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