MMsINC Database Search


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MMsINC code: MMs00976859

Type: Neutral
Formula: C₂₆H₂₅N₃O₂

SMILES:

O=C1N(c2c(cccc2)C(=NC1)c1ccccc1)CC(=O)N(CC)c1cc(ccc1)C

InChI:

InChI=1/C26H25N3O2/c1-3-28(21-13-9-10-19(2)16-21)25(31)18-29-23-15-8-7-14-22(23)26(27-17-24(29)30)20-11-5-4-6-12-20/h4-16H,3,17-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.094 kcal/mol

Physical Properties
Molecular Weight: 411.505 g/mol	logS: -6.48897	SlogP: 4.23212	Reactive groups: 0

Topological Properties
Globularity: 0.1136	Sterimol/B1: 2.5709	Sterimol/B2: 3.40193	Sterimol/B3: 6.541
Sterimol/B4: 7.15874	Sterimol/L: 19.0216

Surface and Volume Properties
Accessible surface: 684.701	Positive charged surface: 418.004	Negative charged surface: 266.697	Volume: 409
Hydrophobic surface: 607.705	Hydrophilic surface: 76.996

Pharmacophoric Properties
Hydrogen bond donors: 0	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.