MMsINC Database Search


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

MMsINC code: MMs02530218

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O=C1N2C(=NC=C1C(=O)N1CCCc3c1cccc3)C=CC=C2

InChI:

InChI=1/C18H15N3O2/c22-17(20-11-5-7-13-6-1-2-8-15(13)20)14-12-19-16-9-3-4-10-21(16)18(14)23/h1-4,6,8-10,12H,5,7,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5297 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -3.77351	SlogP: 2.17387	Reactive groups: 0

Topological Properties
Globularity: 0.0692989	Sterimol/B1: 2.78362	Sterimol/B2: 3.48854	Sterimol/B3: 4.21735
Sterimol/B4: 5.10976	Sterimol/L: 16.1732

Surface and Volume Properties
Accessible surface: 507.819	Positive charged surface: 309.371	Negative charged surface: 198.449	Volume: 284.375
Hydrophobic surface: 442.902	Hydrophilic surface: 64.917

Pharmacophoric Properties
Hydrogen bond donors: 0	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.