MMsINC Database Search


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

MMsINC code: MMs00915694

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

OC(=O)c1n(c2c(cccc2)c1CC(=O)N1CCN(CC1)CC)C

InChI:

InChI=1/C18H23N3O3/c1-3-20-8-10-21(11-9-20)16(22)12-14-13-6-4-5-7-15(13)19(2)17(14)18(23)24/h4-7H,3,8-12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1735 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -2.16666	SlogP: 1.94227	Reactive groups: 0

Topological Properties
Globularity: 0.0678682	Sterimol/B1: 2.42307	Sterimol/B2: 4.87071	Sterimol/B3: 5.71321
Sterimol/B4: 5.92758	Sterimol/L: 16.3222

Surface and Volume Properties
Accessible surface: 581.587	Positive charged surface: 425.687	Negative charged surface: 152.173	Volume: 322
Hydrophobic surface: 455.577	Hydrophilic surface: 126.01

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.