MMsINC Database Search


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

MMsINC code: MMs01223203

Type: Tautomer
Formula: C₂₁H₁₉N₃

SMILES:

[nH]1c2c(cccc2)c(C(Nc2ncccc2)c2ccccc2)c1C

InChI:

InChI=1/C21H19N3/c1-15-20(17-11-5-6-12-18(17)23-15)21(16-9-3-2-4-10-16)24-19-13-7-8-14-22-19/h2-14,21,23H,1H3,(H,22,24)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.27 kcal/mol

Physical Properties
Molecular Weight: 313.404 g/mol	logS: -4.37355	SlogP: 5.16832	Reactive groups: 0

Topological Properties
Globularity: 0.386835	Sterimol/B1: 2.38705	Sterimol/B2: 4.88224	Sterimol/B3: 6.4194
Sterimol/B4: 8.38857	Sterimol/L: 14.3208

Surface and Volume Properties
Accessible surface: 564.325	Positive charged surface: 329.748	Negative charged surface: 231.359	Volume: 322.5
Hydrophobic surface: 508.576	Hydrophilic surface: 55.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs01223202
ENAMINE-ZINC00076509