MMsINC Database Search


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

MMsINC code: MMs01180260

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

o1cc(cc1)CN(C(=O)c1n(cnc1)C)CCc1ccccc1

InChI:

InChI=1/C18H19N3O2/c1-20-14-19-11-17(20)18(22)21(12-16-8-10-23-13-16)9-7-15-5-3-2-4-6-15/h2-6,8,10-11,13-14H,7,9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3914 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.27209	SlogP: 3.52377	Reactive groups: 0

Topological Properties
Globularity: 0.112694	Sterimol/B1: 2.01145	Sterimol/B2: 2.55046	Sterimol/B3: 5.74585
Sterimol/B4: 8.11425	Sterimol/L: 15.6637

Surface and Volume Properties
Accessible surface: 552.513	Positive charged surface: 336.873	Negative charged surface: 215.64	Volume: 308.625
Hydrophobic surface: 489.286	Hydrophilic surface: 63.227

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.