MMsINC Database Search


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MMsINC code: MMs01431031

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

O(C)c1ccc(NC(=O)CN(C(=O)CC(c2ccccc2)c2ccccc2)C)cc1

InChI:

InChI=1/C25H26N2O3/c1-27(18-24(28)26-21-13-15-22(30-2)16-14-21)25(29)17-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,23H,17-18H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.747 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -5.05768	SlogP: 4.3143	Reactive groups: 0

Topological Properties
Globularity: 0.0897134	Sterimol/B1: 2.0923	Sterimol/B2: 5.51551	Sterimol/B3: 6.01472
Sterimol/B4: 7.75571	Sterimol/L: 19.724

Surface and Volume Properties
Accessible surface: 717.231	Positive charged surface: 477.64	Negative charged surface: 239.591	Volume: 403.75
Hydrophobic surface: 651.069	Hydrophilic surface: 66.162

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.