MMsINC Database Search


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MMsINC code: MMs01207119

Type: Neutral
Formula: C₂₃H₂₉FN₂O₃

SMILES:

Fc1ccc(cc1)Cn1c(C(=O)N2CCC(CC2)C(OCC)=O)c(C)c(C)c1C

InChI:

InChI=1/C23H29FN2O3/c1-5-29-23(28)19-10-12-25(13-11-19)22(27)21-16(3)15(2)17(4)26(21)14-18-6-8-20(24)9-7-18/h6-9,19H,5,10-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0484 kcal/mol

Physical Properties
Molecular Weight: 400.494 g/mol	logS: -3.65662	SlogP: 4.28246	Reactive groups: 0

Topological Properties
Globularity: 0.217475	Sterimol/B1: 2.64625	Sterimol/B2: 5.46915	Sterimol/B3: 6.76047
Sterimol/B4: 7.0587	Sterimol/L: 15.8671

Surface and Volume Properties
Accessible surface: 680.371	Positive charged surface: 439.753	Negative charged surface: 240.618	Volume: 396.625
Hydrophobic surface: 599.97	Hydrophilic surface: 80.401

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.