MMsINC Database Search


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

MMsINC code: MMs03232325

Type: Neutral
Formula: C₂₅H₃₁N₃O

SMILES:

Oc1c(cc(cc1C(C)(C)C)\C=N\c1nc2c(n1CC=C)cccc2)C(C)(C)C

InChI:

InChI=1/C25H31N3O/c1-8-13-28-21-12-10-9-11-20(21)27-23(28)26-16-17-14-18(24(2,3)4)22(29)19(15-17)25(5,6)7/h8-12,14-16,29H,1,13H2,2-7H3/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.135 kcal/mol

Physical Properties
Molecular Weight: 389.543 g/mol	logS: -7.77161	SlogP: 6.5399	Reactive groups: 0

Topological Properties
Globularity: 0.0502043	Sterimol/B1: 2.213	Sterimol/B2: 3.52905	Sterimol/B3: 4.12748
Sterimol/B4: 9.52479	Sterimol/L: 17.3277

Surface and Volume Properties
Accessible surface: 698.728	Positive charged surface: 450.223	Negative charged surface: 248.505	Volume: 414
Hydrophobic surface: 489.983	Hydrophilic surface: 208.745

Pharmacophoric Properties
Hydrogen bond donors: 1	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.