MMsINC Database Search


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MMsINC code: MMs00976864

Type: Neutral
Formula: C₂₆H₂₅N₃O₂

SMILES:

O=C1N(c2c(cccc2)C(=NC1)c1ccccc1)CC(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C26H25N3O2/c1-18(2)19-12-14-21(15-13-19)28-24(30)17-29-23-11-7-6-10-22(23)26(27-16-25(29)31)20-8-4-3-5-9-20/h3-15,18H,16-17H2,1-2H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.155 kcal/mol

Physical Properties
Molecular Weight: 411.505 g/mol	logS: -7.29819	SlogP: 4.6327	Reactive groups: 0

Topological Properties
Globularity: 0.0486315	Sterimol/B1: 3.56	Sterimol/B2: 4.08508	Sterimol/B3: 4.16126
Sterimol/B4: 5.85518	Sterimol/L: 21.3959

Surface and Volume Properties
Accessible surface: 709.58	Positive charged surface: 436.891	Negative charged surface: 272.689	Volume: 406.5
Hydrophobic surface: 592.294	Hydrophilic surface: 117.286

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.