MMsINC Database Search


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MMsINC code: MMs01378744

Type: Neutral
Formula: C₂₅H₂₆N₂O₂

SMILES:

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

InChI:

InChI=1/C25H26N2O2/c1-3-27(4-2)25(29)21-15-17-22(18-16-21)26-24(28)23(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,23H,3-4H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.67 kcal/mol

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -5.75336	SlogP: 4.9392	Reactive groups: 0

Topological Properties
Globularity: 0.0750551	Sterimol/B1: 3.37387	Sterimol/B2: 3.79068	Sterimol/B3: 4.46593
Sterimol/B4: 7.75142	Sterimol/L: 17.5786

Surface and Volume Properties
Accessible surface: 690.419	Positive charged surface: 416.542	Negative charged surface: 273.877	Volume: 393.875
Hydrophobic surface: 593.666	Hydrophilic surface: 96.753

Pharmacophoric Properties
Hydrogen bond donors: 1	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.