MMsINC Database Search


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

MMsINC code: MMs01366015

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

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

InChI:

InChI=1/C18H23N3O3/c1-3-12(2)19-15(22)11-21-16(23)18(20-17(21)24)9-8-13-6-4-5-7-14(13)10-18/h4-7,12H,3,8-11H2,1-2H3,(H,19,22)(H,20,24)/t12-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2238 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.27826	SlogP: 1.38054	Reactive groups: 0

Topological Properties
Globularity: 0.0750145	Sterimol/B1: 2.02562	Sterimol/B2: 4.41674	Sterimol/B3: 4.84458
Sterimol/B4: 6.16942	Sterimol/L: 17.2249

Surface and Volume Properties
Accessible surface: 588.398	Positive charged surface: 379.14	Negative charged surface: 209.258	Volume: 320
Hydrophobic surface: 427.696	Hydrophilic surface: 160.702

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.