MMsINC Database Search


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MMsINC code: MMs03002251

Type: Neutral
Formula: C₂₅H₂₆N₂O₂

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)c1ccc(cc1)C(=O)NCC(C)C

InChI:

InChI=1/C25H26N2O2/c1-18(2)17-26-24(28)21-13-15-22(16-14-21)25(29)27-23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,18,23H,17H2,1-2H3,(H,26,28)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3847 kcal/mol

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -5.94369	SlogP: 4.6873	Reactive groups: 0

Topological Properties
Globularity: 0.0849153	Sterimol/B1: 3.30834	Sterimol/B2: 5.51064	Sterimol/B3: 5.52376
Sterimol/B4: 5.72771	Sterimol/L: 18.5171

Surface and Volume Properties
Accessible surface: 702.327	Positive charged surface: 410.245	Negative charged surface: 292.082	Volume: 397.125
Hydrophobic surface: 591.844	Hydrophilic surface: 110.483

Pharmacophoric Properties
Hydrogen bond donors: 2	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.