MMsINC Database Search


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MMsINC code: MMs01137527

Type: Neutral
Formula: C₂₆H₂₈N₂O₃

SMILES:

O(C(=O)C1CCN(CC1)C(=O)c1cc(n(c1C)-c1ccccc1)-c1ccccc1)CC

InChI:

InChI=1/C26H28N2O3/c1-3-31-26(30)21-14-16-27(17-15-21)25(29)23-18-24(20-10-6-4-7-11-20)28(19(23)2)22-12-8-5-9-13-22/h4-13,18,21H,3,14-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.209 kcal/mol

Physical Properties
Molecular Weight: 416.521 g/mol	logS: -5.33892	SlogP: 4.86802	Reactive groups: 0

Topological Properties
Globularity: 0.145276	Sterimol/B1: 3.06677	Sterimol/B2: 4.11415	Sterimol/B3: 6.93512
Sterimol/B4: 7.53816	Sterimol/L: 18.0051

Surface and Volume Properties
Accessible surface: 723.195	Positive charged surface: 469.745	Negative charged surface: 253.45	Volume: 415.75
Hydrophobic surface: 635.467	Hydrophilic surface: 87.728

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.