MMsINC Database Search


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MMsINC code: MMs01210555

Type: Neutral
Formula: C₂₅H₃₁FN₂O₃

SMILES:

Fc1cc(ccc1)Cn1c2c(CCCC2)c(C)c1C(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C25H31FN2O3/c1-3-31-25(30)19-11-13-27(14-12-19)24(29)23-17(2)21-9-4-5-10-22(21)28(23)16-18-7-6-8-20(26)15-18/h6-8,15,19H,3-5,9-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0443 kcal/mol

Physical Properties
Molecular Weight: 426.532 g/mol	logS: -4.27157	SlogP: 4.54436	Reactive groups: 0

Topological Properties
Globularity: 0.220854	Sterimol/B1: 2.16982	Sterimol/B2: 4.11795	Sterimol/B3: 7.46963
Sterimol/B4: 8.20917	Sterimol/L: 16.3206

Surface and Volume Properties
Accessible surface: 704.579	Positive charged surface: 489.991	Negative charged surface: 214.587	Volume: 418
Hydrophobic surface: 625.869	Hydrophilic surface: 78.71

Pharmacophoric Properties
Hydrogen bond donors: 0	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.