MMsINC Database Search


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

MMsINC code: MMs02613368

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

o1cccc1CNC(=O)c1ccc(nc1)-c1cn(nc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H18N4O2/c1-15-4-7-18(8-5-15)25-14-17(12-24-25)20-9-6-16(11-22-20)21(26)23-13-19-3-2-10-27-19/h2-12,14H,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1069 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -4.81535	SlogP: 4.03212	Reactive groups: 0

Topological Properties
Globularity: 0.0105389	Sterimol/B1: 3.03215	Sterimol/B2: 3.0365	Sterimol/B3: 3.46706
Sterimol/B4: 7.68408	Sterimol/L: 19.979

Surface and Volume Properties
Accessible surface: 658.219	Positive charged surface: 362.832	Negative charged surface: 295.387	Volume: 346.125
Hydrophobic surface: 551.013	Hydrophilic surface: 107.206

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.