MMsINC Database Search


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

MMsINC code: MMs02634473

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C(NC(C)c1ccccc1)c1ccccc1NC(=O)c1cccnc1

InChI:

InChI=1/C21H19N3O2/c1-15(16-8-3-2-4-9-16)23-21(26)18-11-5-6-12-19(18)24-20(25)17-10-7-13-22-14-17/h2-15H,1H3,(H,23,26)(H,24,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6312 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.33797	SlogP: 3.9204	Reactive groups: 0

Topological Properties
Globularity: 0.0645894	Sterimol/B1: 1.98484	Sterimol/B2: 4.12006	Sterimol/B3: 5.4794
Sterimol/B4: 8.00969	Sterimol/L: 17.2888

Surface and Volume Properties
Accessible surface: 616.583	Positive charged surface: 372.864	Negative charged surface: 243.719	Volume: 337.625
Hydrophobic surface: 529.148	Hydrophilic surface: 87.435

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.