MMsINC Database Search


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MMsINC code: MMs03136536

Type: Neutral
Formula: C₂₆H₃₂N₂O₃

SMILES:

O(Cc1ccccc1)CC(=O)N(Cc1n(ccc1)Cc1ccccc1C)CCCOC

InChI:

InChI=1/C26H32N2O3/c1-22-10-6-7-13-24(22)18-27-15-8-14-25(27)19-28(16-9-17-30-2)26(29)21-31-20-23-11-4-3-5-12-23/h3-8,10-15H,9,16-21H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1097 kcal/mol

Physical Properties
Molecular Weight: 420.553 g/mol	logS: -4.41194	SlogP: 5.22592	Reactive groups: 0

Topological Properties
Globularity: 0.0930195	Sterimol/B1: 2.47091	Sterimol/B2: 4.6866	Sterimol/B3: 4.80868
Sterimol/B4: 11.8624	Sterimol/L: 19.1032

Surface and Volume Properties
Accessible surface: 781.059	Positive charged surface: 511.089	Negative charged surface: 269.97	Volume: 441.625
Hydrophobic surface: 706.04	Hydrophilic surface: 75.019

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.