MMsINC Database Search


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MMsINC code: MMs01146095

Type: Neutral
Formula: C₂₅H₂₈N₄O₂

SMILES:

O=C(N(CCc1ccccc1)CCC(=O)NCCc1ccccc1)c1ncc(nc1)C

InChI:

InChI=1/C25H28N4O2/c1-20-18-28-23(19-27-20)25(31)29(16-13-22-10-6-3-7-11-22)17-14-24(30)26-15-12-21-8-4-2-5-9-21/h2-11,18-19H,12-17H2,1H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.708 kcal/mol

Physical Properties
Molecular Weight: 416.525 g/mol	logS: -3.08828	SlogP: 3.21886	Reactive groups: 0

Topological Properties
Globularity: 0.0307978	Sterimol/B1: 2.32099	Sterimol/B2: 2.50536	Sterimol/B3: 3.92118
Sterimol/B4: 12.32	Sterimol/L: 20.7231

Surface and Volume Properties
Accessible surface: 761.559	Positive charged surface: 489.56	Negative charged surface: 271.998	Volume: 422
Hydrophobic surface: 675.652	Hydrophilic surface: 85.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.