MMsINC Database Search


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MMsINC code: MMs00632223

Type: Neutral
Formula: C₁₈H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1NC(=O)Cn1cc(c2c1cccc2)C=O)C

InChI:

InChI=1/C18H15FN2O2/c1-12-6-7-15(19)16(8-12)20-18(23)10-21-9-13(11-22)14-4-2-3-5-17(14)21/h2-9,11H,10H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7235 kcal/mol

Physical Properties
Molecular Weight: 310.328 g/mol	logS: -4.34023	SlogP: 3.80642	Reactive groups: 1

Topological Properties
Globularity: 0.143057	Sterimol/B1: 2.83948	Sterimol/B2: 2.93553	Sterimol/B3: 5.63908
Sterimol/B4: 6.67658	Sterimol/L: 14.3719

Surface and Volume Properties
Accessible surface: 552.376	Positive charged surface: 306.725	Negative charged surface: 240.36	Volume: 291.375
Hydrophobic surface: 445.296	Hydrophilic surface: 107.08

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.