MMsINC Database Search


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MMsINC code: MMs02978658

Type: Neutral
Formula: C₂₁H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CCN1N=C(C=CC1=O)c1ccc(cc1)C

InChI:

InChI=1/C21H20FN3O2/c1-15-2-6-17(7-3-15)19-10-11-21(27)25(24-19)13-12-20(26)23-14-16-4-8-18(22)9-5-16/h2-11H,12-14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3558 kcal/mol

Physical Properties
Molecular Weight: 365.408 g/mol	logS: -5.20901	SlogP: 3.20952	Reactive groups: 0

Topological Properties
Globularity: 0.0448618	Sterimol/B1: 2.16664	Sterimol/B2: 3.6223	Sterimol/B3: 4.03399
Sterimol/B4: 8.80534	Sterimol/L: 19.5448

Surface and Volume Properties
Accessible surface: 663.647	Positive charged surface: 372.125	Negative charged surface: 291.521	Volume: 349.25
Hydrophobic surface: 564.484	Hydrophilic surface: 99.163

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: no related molecules available.