MMsINC Database Search


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

MMsINC code: MMs02083070

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(Nc1c(cc(cc1C)C)C)C(=O)NCc1ncccc1

InChI:

InChI=1/C17H19N3O2/c1-11-8-12(2)15(13(3)9-11)20-17(22)16(21)19-10-14-6-4-5-7-18-14/h4-9H,10H2,1-3H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9978 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.21708	SlogP: 2.52816	Reactive groups: 0

Topological Properties
Globularity: 0.0601196	Sterimol/B1: 2.81079	Sterimol/B2: 3.19012	Sterimol/B3: 4.64577
Sterimol/B4: 5.83588	Sterimol/L: 17.5554

Surface and Volume Properties
Accessible surface: 572.914	Positive charged surface: 368.068	Negative charged surface: 204.845	Volume: 295.125
Hydrophobic surface: 475.164	Hydrophilic surface: 97.75

Pharmacophoric Properties
Hydrogen bond donors: 2	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.