MMsINC Database Search


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

MMsINC code: MMs03505491

Type: Neutral
Formula: C₂₅H₂₅N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N\N=C(/C(C)C)\c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C25H25N3O2/c1-17(2)23(19-9-5-4-6-10-19)27-28-25(30)20-12-14-22(15-13-20)26-24(29)21-11-7-8-18(3)16-21/h4-17H,1-3H3,(H,26,29)(H,28,30)/b27-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.486 kcal/mol

Physical Properties
Molecular Weight: 399.494 g/mol	logS: -6.69176	SlogP: 5.03742	Reactive groups: 0

Topological Properties
Globularity: 0.0151092	Sterimol/B1: 2.29573	Sterimol/B2: 2.69038	Sterimol/B3: 4.52228
Sterimol/B4: 8.02623	Sterimol/L: 22.6123

Surface and Volume Properties
Accessible surface: 722.569	Positive charged surface: 399.873	Negative charged surface: 322.696	Volume: 402.375
Hydrophobic surface: 596.555	Hydrophilic surface: 126.014

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.