MMsINC Database Search


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

MMsINC code: MMs03496551

Type: Neutral
Formula: C₂₄H₃₂N₂O₂

SMILES:

Oc1ccc(cc1/C(=N\N=C(/C)\c1cc(ccc1O)C(C)(C)C)/C)C(C)(C)C

InChI:

InChI=1/C24H32N2O2/c1-15(19-13-17(23(3,4)5)9-11-21(19)27)25-26-16(2)20-14-18(24(6,7)8)10-12-22(20)28/h9-14,27-28H,1-8H3/b25-15-,26-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.579 kcal/mol

Physical Properties
Molecular Weight: 380.532 g/mol	logS: -7.42048	SlogP: 5.926	Reactive groups: 0

Topological Properties
Globularity: 0.176649	Sterimol/B1: 2.13436	Sterimol/B2: 4.01798	Sterimol/B3: 6.21314
Sterimol/B4: 8.04386	Sterimol/L: 16.2484

Surface and Volume Properties
Accessible surface: 681.631	Positive charged surface: 451.186	Negative charged surface: 230.445	Volume: 404.875
Hydrophobic surface: 503.848	Hydrophilic surface: 177.783

Pharmacophoric Properties
Hydrogen bond donors: 2	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.