MMsINC Database Search


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MMsINC code: MMs03940015

Type: Neutral
Formula: C₂₆H₂₁N₃O₂

SMILES:

O=C(Nc1nccc(c1)C)c1cc(NC(=O)c2ccc(cc2)-c2ccccc2)ccc1

InChI:

InChI=1/C26H21N3O2/c1-18-14-15-27-24(16-18)29-26(31)22-8-5-9-23(17-22)28-25(30)21-12-10-20(11-13-21)19-6-3-2-4-7-19/h2-17H,1H3,(H,28,30)(H,27,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.284 kcal/mol

Physical Properties
Molecular Weight: 407.473 g/mol	logS: -7.27828	SlogP: 5.56162	Reactive groups: 0

Topological Properties
Globularity: 0.00686191	Sterimol/B1: 2.64058	Sterimol/B2: 2.85985	Sterimol/B3: 4.37848
Sterimol/B4: 6.88394	Sterimol/L: 24.122

Surface and Volume Properties
Accessible surface: 712.797	Positive charged surface: 392.654	Negative charged surface: 310.304	Volume: 398.75
Hydrophobic surface: 622.658	Hydrophilic surface: 90.139

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.