MMsINC Database Search


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MMsINC code: MMs02722217

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

O(CC(C)C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)n1nc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.626 kcal/mol

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -6.26177	SlogP: 5.43844	Reactive groups: 0

Topological Properties
Globularity: 0.0154587	Sterimol/B1: 2.20487	Sterimol/B2: 2.96352	Sterimol/B3: 3.32261
Sterimol/B4: 12.1069	Sterimol/L: 19.5237

Surface and Volume Properties
Accessible surface: 699.484	Positive charged surface: 424.5	Negative charged surface: 264.254	Volume: 400.875
Hydrophobic surface: 604.578	Hydrophilic surface: 94.906

Pharmacophoric Properties
Hydrogen bond donors: 0	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.