MMsINC Database Search


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

MMsINC code: MMs03188414

Type: Neutral
Formula: C₂₄H₂₁N₃

SMILES:

n1cc(ccc1)C(c1c2c(n(c1)C)cccc2)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C24H21N3/c1-26-15-20(18-9-3-5-11-22(18)26)24(17-8-7-13-25-14-17)21-16-27(2)23-12-6-4-10-19(21)23/h3-16,24H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.674 kcal/mol

Physical Properties
Molecular Weight: 351.453 g/mol	logS: -3.93995	SlogP: 5.9636	Reactive groups: 0

Topological Properties
Globularity: 0.424904	Sterimol/B1: 2.2604	Sterimol/B2: 4.57897	Sterimol/B3: 7.2232
Sterimol/B4: 7.62327	Sterimol/L: 13.761

Surface and Volume Properties
Accessible surface: 618.73	Positive charged surface: 397.969	Negative charged surface: 210.545	Volume: 360.5
Hydrophobic surface: 590.8	Hydrophilic surface: 27.93

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.