MMsINC Database Search


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

MMsINC code: MMs01731483

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C21H17N3O2/c1-26-18-6-4-5-16(13-18)21(25)22-17-10-8-15(9-11-17)19-14-24-12-3-2-7-20(24)23-19/h2-14H,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1288 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.03127	SlogP: 4.3085	Reactive groups: 0

Topological Properties
Globularity: 0.00735443	Sterimol/B1: 2.14074	Sterimol/B2: 2.69328	Sterimol/B3: 3.10349
Sterimol/B4: 5.71212	Sterimol/L: 21.4089

Surface and Volume Properties
Accessible surface: 619.043	Positive charged surface: 363.799	Negative charged surface: 255.244	Volume: 331.5
Hydrophobic surface: 544.452	Hydrophilic surface: 74.591

Pharmacophoric Properties
Hydrogen bond donors: 1	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.