MMsINC Database Search


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MMsINC code: MMs01016296

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

O(CCCCn1c2c(nc1CNC(=O)c1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C25H25N3O2/c29-25(20-11-3-1-4-12-20)26-19-24-27-22-15-7-8-16-23(22)28(24)17-9-10-18-30-21-13-5-2-6-14-21/h1-8,11-16H,9-10,17-19H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0113 kcal/mol

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -5.6927	SlogP: 5.3583	Reactive groups: 0

Topological Properties
Globularity: 0.136615	Sterimol/B1: 2.79185	Sterimol/B2: 2.96682	Sterimol/B3: 5.37945
Sterimol/B4: 11.0548	Sterimol/L: 17.1986

Surface and Volume Properties
Accessible surface: 727.332	Positive charged surface: 423.454	Negative charged surface: 303.878	Volume: 403.75
Hydrophobic surface: 652.116	Hydrophilic surface: 75.216

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.