MMsINC Database Search


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

MMsINC code: MMs02720528

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O\1c2cc(N(CC)CC)ccc2C=C(C(=O)N)/C/1=N\c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H23N3O2/c1-3-27(4-2)18-13-12-17-14-20(23(25)28)24(29-22(17)15-18)26-21-11-7-9-16-8-5-6-10-19(16)21/h5-15H,3-4H2,1-2H3,(H2,25,28)/b26-24-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.775 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -7.43749	SlogP: 4.6773	Reactive groups: 0

Topological Properties
Globularity: 0.119913	Sterimol/B1: 4.50977	Sterimol/B2: 5.16545	Sterimol/B3: 5.18754
Sterimol/B4: 7.48236	Sterimol/L: 15.765

Surface and Volume Properties
Accessible surface: 670.241	Positive charged surface: 410.722	Negative charged surface: 248.809	Volume: 382.5
Hydrophobic surface: 511.077	Hydrophilic surface: 159.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.