MMsINC Database Search


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MMsINC code: MMs00883808

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

O(C)c1cc(ccc1OC)-c1nc2c(n1CCCOc1ccc(cc1)C)cccc2

InChI:

InChI=1/C25H26N2O3/c1-18-9-12-20(13-10-18)30-16-6-15-27-22-8-5-4-7-21(22)26-25(27)19-11-14-23(28-2)24(17-19)29-3/h4-5,7-14,17H,6,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.07 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -7.00542	SlogP: 5.76442	Reactive groups: 0

Topological Properties
Globularity: 0.0398612	Sterimol/B1: 3.18607	Sterimol/B2: 4.39582	Sterimol/B3: 7.28121
Sterimol/B4: 8.45203	Sterimol/L: 18.8372

Surface and Volume Properties
Accessible surface: 720.265	Positive charged surface: 488.141	Negative charged surface: 232.124	Volume: 406
Hydrophobic surface: 676.541	Hydrophilic surface: 43.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.