MMsINC Database Search


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

MMsINC code: MMs01831536

Type: Tautomer
Formula: C₂₄H₂₁N₃

SMILES:

n1c2c(n(CC)c1NCc1c3c(cc4c1cccc4)cccc3)cccc2

InChI:

InChI=1/C24H21N3/c1-2-27-23-14-8-7-13-22(23)26-24(27)25-16-21-19-11-5-3-9-17(19)15-18-10-4-6-12-20(18)21/h3-15H,2,16H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9323 kcal/mol

Physical Properties
Molecular Weight: 351.453 g/mol	logS: -7.94766	SlogP: 6.5075	Reactive groups: 0

Topological Properties
Globularity: 0.137258	Sterimol/B1: 2.54493	Sterimol/B2: 4.35204	Sterimol/B3: 7.08985
Sterimol/B4: 7.77718	Sterimol/L: 15.9984

Surface and Volume Properties
Accessible surface: 628.159	Positive charged surface: 354.79	Negative charged surface: 254.159	Volume: 359.25
Hydrophobic surface: 570.646	Hydrophilic surface: 57.513

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs01831535
IBS-ZINC02320136