MMsINC Database Search


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

MMsINC code: MMs02679521

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)NCc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C21H19N3O2/c1-15-4-6-18(7-5-15)21(26)24-19-10-8-17(9-11-19)20(25)23-14-16-3-2-12-22-13-16/h2-13H,14H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.192 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.48468	SlogP: 3.83872	Reactive groups: 0

Topological Properties
Globularity: 0.0217244	Sterimol/B1: 3.42708	Sterimol/B2: 3.71916	Sterimol/B3: 3.90195
Sterimol/B4: 6.3063	Sterimol/L: 20.1391

Surface and Volume Properties
Accessible surface: 647.97	Positive charged surface: 393.609	Negative charged surface: 254.36	Volume: 339
Hydrophobic surface: 546.296	Hydrophilic surface: 101.674

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.