MMsINC Database Search


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MMsINC code: MMs01764384

Type: Neutral
Formula: C₂₅H₂₅FN₂O₂

SMILES:

Fc1ccc(OCC(=O)N2CCN(CC2)C(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C25H25FN2O2/c26-22-11-13-23(14-12-22)30-19-24(29)27-15-17-28(18-16-27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,25H,15-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.522 kcal/mol

Physical Properties
Molecular Weight: 404.485 g/mol	logS: -5.37935	SlogP: 4.2338	Reactive groups: 0

Topological Properties
Globularity: 0.0574952	Sterimol/B1: 2.49897	Sterimol/B2: 3.47258	Sterimol/B3: 4.32102
Sterimol/B4: 8.80375	Sterimol/L: 19.0248

Surface and Volume Properties
Accessible surface: 689.529	Positive charged surface: 411.71	Negative charged surface: 277.819	Volume: 397.25
Hydrophobic surface: 646.603	Hydrophilic surface: 42.926

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01764385
IBS-ZINC01252772