MMsINC Database Search


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

MMsINC code: MMs01376296

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)N(CC)CC)C(=O)NC12CCc1c(C2)cccc1

InChI:

InChI=1/C18H23N3O3/c1-3-20(4-2)15(22)12-21-16(23)18(19-17(21)24)10-9-13-7-5-6-8-14(13)11-18/h5-8H,3-4,9-12H2,1-2H3,(H,19,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4577 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -2.9705	SlogP: 1.33424	Reactive groups: 0

Topological Properties
Globularity: 0.0588054	Sterimol/B1: 2.33207	Sterimol/B2: 2.89998	Sterimol/B3: 4.83368
Sterimol/B4: 6.57411	Sterimol/L: 16.2089

Surface and Volume Properties
Accessible surface: 567.739	Positive charged surface: 369.708	Negative charged surface: 198.031	Volume: 318.25
Hydrophobic surface: 421.171	Hydrophilic surface: 146.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.