MMsINC Database Search


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

MMsINC code: MMs00714096

Type: Neutral
Formula: C₂₆H₂₄N₂O

SMILES:

O=C(NC(C)c1ccccc1)c1cc(nc2c1cccc2)-c1ccc(cc1C)C

InChI:

InChI=1/C26H24N2O/c1-17-13-14-21(18(2)15-17)25-16-23(22-11-7-8-12-24(22)28-25)26(29)27-19(3)20-9-5-4-6-10-20/h4-16,19H,1-3H3,(H,27,29)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.521 kcal/mol

Physical Properties
Molecular Weight: 380.491 g/mol	logS: -7.55768	SlogP: 6.10514	Reactive groups: 0

Topological Properties
Globularity: 0.0791214	Sterimol/B1: 2.22479	Sterimol/B2: 3.35436	Sterimol/B3: 4.49617
Sterimol/B4: 12.1322	Sterimol/L: 15.5647

Surface and Volume Properties
Accessible surface: 678.85	Positive charged surface: 382.517	Negative charged surface: 287.334	Volume: 392.75
Hydrophobic surface: 624.11	Hydrophilic surface: 54.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.