MMsINC Database Search


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

MMsINC code: MMs02632414

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C/1N(c2ccccc2)C(=O)N\C\1=C\c1c2c(n(c1)C(C)C)cccc2

InChI:

InChI=1/C21H19N3O2/c1-14(2)23-13-15(17-10-6-7-11-19(17)23)12-18-20(25)24(21(26)22-18)16-8-4-3-5-9-16/h3-14H,1-2H3,(H,22,26)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9177 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.03595	SlogP: 4.415	Reactive groups: 0

Topological Properties
Globularity: 0.0918907	Sterimol/B1: 1.98532	Sterimol/B2: 2.91691	Sterimol/B3: 5.46107
Sterimol/B4: 7.73042	Sterimol/L: 16.2675

Surface and Volume Properties
Accessible surface: 583.68	Positive charged surface: 332.799	Negative charged surface: 244.858	Volume: 334.5
Hydrophobic surface: 460.438	Hydrophilic surface: 123.242

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.