MMsINC Database Search


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MMsINC code: MMs01034200

Type: Neutral
Formula: C₂₃H₂₅FN₂O₂

SMILES:

Fc1ccc(cc1)Cn1c(C)c(CNCc2ccc(cc2)C)c(C(O)=O)c1C

InChI:

InChI=1/C23H25FN2O2/c1-15-4-6-18(7-5-15)12-25-13-21-16(2)26(17(3)22(21)23(27)28)14-19-8-10-20(24)11-9-19/h4-11,25H,12-14H2,1-3H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8797 kcal/mol

Physical Properties
Molecular Weight: 380.463 g/mol	logS: -4.36349	SlogP: 5.38796	Reactive groups: 0

Topological Properties
Globularity: 0.075603	Sterimol/B1: 2.51823	Sterimol/B2: 4.06658	Sterimol/B3: 5.33095
Sterimol/B4: 6.31263	Sterimol/L: 19.5656

Surface and Volume Properties
Accessible surface: 680.573	Positive charged surface: 385.15	Negative charged surface: 295.423	Volume: 380.625
Hydrophobic surface: 557.805	Hydrophilic surface: 122.768

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.