MMsINC Database Search


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MMsINC code: MMs01799960

Type: Tautomer
Formula: C₂₈H₂₃N₃

SMILES:

[nH]1c(c(nc1-c1ccc(N(C)c2ccccc2)cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C28H23N3/c1-31(24-15-9-4-10-16-24)25-19-17-23(18-20-25)28-29-26(21-11-5-2-6-12-21)27(30-28)22-13-7-3-8-14-22/h2-20H,1H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.627 kcal/mol

Physical Properties
Molecular Weight: 401.513 g/mol	logS: -9.21639	SlogP: 7.1786	Reactive groups: 0

Topological Properties
Globularity: 0.0328357	Sterimol/B1: 2.94042	Sterimol/B2: 3.24772	Sterimol/B3: 4.24623
Sterimol/B4: 8.60844	Sterimol/L: 18.5819

Surface and Volume Properties
Accessible surface: 716.069	Positive charged surface: 432.089	Negative charged surface: 283.98	Volume: 413.125
Hydrophobic surface: 696.222	Hydrophilic surface: 19.847

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

search links for this molecule:

Parent related molecule:

MMs01799959
IBS-ZINC02199425