MMsINC Database Search


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

MMsINC code: MMs02819309

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C(=O)CC1N(Cc2c1nc1c(c2)cccc1)C(OCC)=O)CC

InChI:

InChI=1/C18H20N2O4/c1-3-23-16(21)10-15-17-13(11-20(15)18(22)24-4-2)9-12-7-5-6-8-14(12)19-17/h5-9,15H,3-4,10-11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2865 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.31021	SlogP: 3.5631	Reactive groups: 1

Topological Properties
Globularity: 0.0426657	Sterimol/B1: 2.23683	Sterimol/B2: 2.49416	Sterimol/B3: 4.0834
Sterimol/B4: 11.3871	Sterimol/L: 16.3192

Surface and Volume Properties
Accessible surface: 598.764	Positive charged surface: 408.737	Negative charged surface: 184.909	Volume: 312.75
Hydrophobic surface: 476.117	Hydrophilic surface: 122.647

Pharmacophoric Properties
Hydrogen bond donors: 0	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.