MMsINC Database Search


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

MMsINC code: MMs00975684

Type: Neutral
Formula: C₂₆H₂₃N₃O

SMILES:

O(C)c1cc2c3n(nc(c3cnc2cc1)-c1ccc(cc1)CC)-c1ccc(cc1)C

InChI:

InChI=1/C26H23N3O/c1-4-18-7-9-19(10-8-18)25-23-16-27-24-14-13-21(30-3)15-22(24)26(23)29(28-25)20-11-5-17(2)6-12-20/h5-16H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.916 kcal/mol

Physical Properties
Molecular Weight: 393.49 g/mol	logS: -7.88263	SlogP: 6.12009	Reactive groups: 0

Topological Properties
Globularity: 0.0299863	Sterimol/B1: 2.44133	Sterimol/B2: 4.0126	Sterimol/B3: 6.04452
Sterimol/B4: 7.00399	Sterimol/L: 19.2893

Surface and Volume Properties
Accessible surface: 679.545	Positive charged surface: 434.9	Negative charged surface: 235.818	Volume: 394.875
Hydrophobic surface: 613.747	Hydrophilic surface: 65.798

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.