MMsINC Database Search


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MMsINC code: MMs01030944

Type: Neutral
Formula: C₂₅H₂₃FN₂O₂

SMILES:

Fc1ccccc1Cn1c2c(cccc2)c(CNCc2ccc(cc2)C)c1C(O)=O

InChI:

InChI=1/C25H23FN2O2/c1-17-10-12-18(13-11-17)14-27-15-21-20-7-3-5-9-23(20)28(24(21)25(29)30)16-19-6-2-4-8-22(19)26/h2-13,27H,14-16H2,1H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0688 kcal/mol

Physical Properties
Molecular Weight: 402.469 g/mol	logS: -5.73631	SlogP: 5.92432	Reactive groups: 0

Topological Properties
Globularity: 0.066442	Sterimol/B1: 2.45367	Sterimol/B2: 4.69603	Sterimol/B3: 5.40432
Sterimol/B4: 6.88158	Sterimol/L: 19.3358

Surface and Volume Properties
Accessible surface: 681.787	Positive charged surface: 396.041	Negative charged surface: 280.046	Volume: 392.125
Hydrophobic surface: 581.784	Hydrophilic surface: 100.003

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.