MMsINC Database Search


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MMsINC code: MMs00306945

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

O(CCCC)c1ccc(cc1)C1=NNC(=Nc2c1cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C25H25N3O2/c1-3-4-17-30-21-15-9-18(10-16-21)24-22-7-5-6-8-23(22)26-25(28-27-24)19-11-13-20(29-2)14-12-19/h5-16H,3-4,17H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.803 kcal/mol

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -7.02294	SlogP: 5.308	Reactive groups: 0

Topological Properties
Globularity: 0.0627849	Sterimol/B1: 2.76257	Sterimol/B2: 3.15607	Sterimol/B3: 5.48777
Sterimol/B4: 8.5326	Sterimol/L: 22.1329

Surface and Volume Properties
Accessible surface: 728.374	Positive charged surface: 488.256	Negative charged surface: 240.118	Volume: 402
Hydrophobic surface: 642.432	Hydrophilic surface: 85.942

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.