MMsINC Database Search


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

MMsINC code: MMs01240700

Type: Neutral
Formula: C₂₁H₁₉N₃

SMILES:

[nH]1c2c(cccc2)c(C(Nc2ccccc2)c2ncccc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.095 kcal/mol

Physical Properties
Molecular Weight: 313.404 g/mol	logS: -4.21521	SlogP: 5.16832	Reactive groups: 0

Topological Properties
Globularity: 0.327559	Sterimol/B1: 2.15814	Sterimol/B2: 4.77239	Sterimol/B3: 5.96437
Sterimol/B4: 7.30381	Sterimol/L: 14.67

Surface and Volume Properties
Accessible surface: 570.939	Positive charged surface: 331.452	Negative charged surface: 234.205	Volume: 321.375
Hydrophobic surface: 541.088	Hydrophilic surface: 29.851

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:

Ions/Tautomers related molecules: no related molecules available.