MMsINC Database Search


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MMsINC code: MMs01669080

Type: Neutral
Formula: C₁₅H₁₉FN₂O₂

SMILES:

Fc1cc(ccc1)\C=C\C(=O)NC(C(=O)NCCC)C

InChI:

InChI=1/C15H19FN2O2/c1-3-9-17-15(20)11(2)18-14(19)8-7-12-5-4-6-13(16)10-12/h4-8,10-11H,3,9H2,1-2H3,(H,17,20)(H,18,19)/b8-7+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1138 kcal/mol

Physical Properties
Molecular Weight: 278.327 g/mol	logS: -3.36057	SlogP: 1.8698	Reactive groups: 0

Topological Properties
Globularity: 0.0243166	Sterimol/B1: 2.3631	Sterimol/B2: 3.3731	Sterimol/B3: 4.12122
Sterimol/B4: 5.16347	Sterimol/L: 19.3926

Surface and Volume Properties
Accessible surface: 561.187	Positive charged surface: 331.947	Negative charged surface: 229.24	Volume: 276.375
Hydrophobic surface: 435.491	Hydrophilic surface: 125.696

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.