MMsINC Database Search


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MMsINC code: MMs00732160

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

O(CCCCCC)c1ccccc1C(=O)Nc1ccc(cc1)C(=O)c1ccncc1

InChI:

InChI=1/C25H26N2O3/c1-2-3-4-7-18-30-23-9-6-5-8-22(23)25(29)27-21-12-10-19(11-13-21)24(28)20-14-16-26-17-15-20/h5-6,8-17H,2-4,7,18H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.28 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -6.29456	SlogP: 5.524	Reactive groups: 0

Topological Properties
Globularity: 0.0312221	Sterimol/B1: 1.969	Sterimol/B2: 3.93459	Sterimol/B3: 4.26741
Sterimol/B4: 11.9637	Sterimol/L: 21.4017

Surface and Volume Properties
Accessible surface: 740.895	Positive charged surface: 502.52	Negative charged surface: 238.375	Volume: 403.75
Hydrophobic surface: 635.212	Hydrophilic surface: 105.683

Pharmacophoric Properties
Hydrogen bond donors: 1	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.