MMsINC Database Search


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MMsINC code: MMs01669087

Type: Neutral
Formula: C₁₅H₁₉FN₂O₂

SMILES:

Fc1ccc(cc1)\C=C\C(=O)NC(C(=O)NCCC)C

InChI:

InChI=1/C15H19FN2O2/c1-3-10-17-15(20)11(2)18-14(19)9-6-12-4-7-13(16)8-5-12/h4-9,11H,3,10H2,1-2H3,(H,17,20)(H,18,19)/b9-6+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2896 kcal/mol

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

Topological Properties
Globularity: 0.0240063	Sterimol/B1: 2.37657	Sterimol/B2: 3.10067	Sterimol/B3: 4.09904
Sterimol/B4: 5.18169	Sterimol/L: 19.6389

Surface and Volume Properties
Accessible surface: 562.065	Positive charged surface: 335.812	Negative charged surface: 226.253	Volume: 274.375
Hydrophobic surface: 435.949	Hydrophilic surface: 126.116

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.