MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00998239

Type: Neutral
Formula: C₂₅H₂₅N₃O₃

SMILES:

o1c2cccnc2nc1-c1cc(C)c(NC(=O)COc2cc(ccc2C(C)C)C)cc1

InChI:

InChI=1/C25H25N3O3/c1-15(2)19-9-7-16(3)12-22(19)30-14-23(29)27-20-10-8-18(13-17(20)4)25-28-24-21(31-25)6-5-11-26-24/h5-13,15H,14H2,1-4H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.752 kcal/mol

Physical Properties
Molecular Weight: 415.493 g/mol	logS: -9.02414	SlogP: 5.64754	Reactive groups: 0

Topological Properties
Globularity: 0.0189729	Sterimol/B1: 2.58984	Sterimol/B2: 2.73957	Sterimol/B3: 4.59704
Sterimol/B4: 8.70551	Sterimol/L: 22.199

Surface and Volume Properties
Accessible surface: 740.437	Positive charged surface: 476.442	Negative charged surface: 263.995	Volume: 408.375
Hydrophobic surface: 600.967	Hydrophilic surface: 139.47

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.