MMsINC Database Search


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

MMsINC code: MMs02011209

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O1C(CN(CC1C)C(=O)C(=O)c1c2c(n(C)c1C)cccc2)C

InChI:

InChI=1/C18H22N2O3/c1-11-9-20(10-12(2)23-11)18(22)17(21)16-13(3)19(4)15-8-6-5-7-14(15)16/h5-8,11-12H,9-10H2,1-4H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1391 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -3.19957	SlogP: 2.66442	Reactive groups: 0

Topological Properties
Globularity: 0.0721625	Sterimol/B1: 1.969	Sterimol/B2: 3.4823	Sterimol/B3: 4.36089
Sterimol/B4: 8.50592	Sterimol/L: 14.8779

Surface and Volume Properties
Accessible surface: 544.277	Positive charged surface: 358.872	Negative charged surface: 181.534	Volume: 308.375
Hydrophobic surface: 439.716	Hydrophilic surface: 104.561

Pharmacophoric Properties
Hydrogen bond donors: 0	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.