MMsINC Database Search


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

MMsINC code: MMs02653390

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O=C(N1CCC(CC1)C(=O)N)c1n(ccc1C#N)-c1ccccc1

InChI:

InChI=1/C18H18N4O2/c19-12-14-8-11-22(15-4-2-1-3-5-15)16(14)18(24)21-9-6-13(7-10-21)17(20)23/h1-5,8,11,13H,6-7,9-10H2,(H2,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8466 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -2.67738	SlogP: 1.68648	Reactive groups: 0

Topological Properties
Globularity: 0.276221	Sterimol/B1: 2.35024	Sterimol/B2: 3.52457	Sterimol/B3: 4.40756
Sterimol/B4: 9.92726	Sterimol/L: 12.982

Surface and Volume Properties
Accessible surface: 542.015	Positive charged surface: 328.918	Negative charged surface: 213.096	Volume: 310.5
Hydrophobic surface: 332.036	Hydrophilic surface: 209.979

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.