MMsINC Database Search


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MMsINC code: MMs00191056

Type: Neutral
Formula: C₂₁H₂₁FN₂O₃

SMILES:

Fc1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCC(C)C

InChI:

InChI=1/C21H21FN2O3/c1-13(2)11-12-24-17-10-6-3-7-14(17)19(25)18(21(24)27)20(26)23-16-9-5-4-8-15(16)22/h3-10,13,25H,11-12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4989 kcal/mol

Physical Properties
Molecular Weight: 368.408 g/mol	logS: -5.6437	SlogP: 4.1262	Reactive groups: 0

Topological Properties
Globularity: 0.0305947	Sterimol/B1: 2.35074	Sterimol/B2: 3.79003	Sterimol/B3: 4.05567
Sterimol/B4: 7.83509	Sterimol/L: 17.4428

Surface and Volume Properties
Accessible surface: 611.683	Positive charged surface: 358.259	Negative charged surface: 253.424	Volume: 344.25
Hydrophobic surface: 486.24	Hydrophilic surface: 125.443

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.