MMsINC Database Search


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

MMsINC code: MMs03420714

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(C)C)c1c2c3c([nH]c2ccc1)cnc(C(OCC)=O)c3C

InChI:

InChI=1/C18H20N2O3/c1-5-22-18(21)17-11(4)15-13(9-19-17)20-12-7-6-8-14(16(12)15)23-10(2)3/h6-10,20H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.129 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.99045	SlogP: 3.98842	Reactive groups: 0

Topological Properties
Globularity: 0.0308217	Sterimol/B1: 3.24804	Sterimol/B2: 3.30502	Sterimol/B3: 4.94961
Sterimol/B4: 6.24647	Sterimol/L: 15.9396

Surface and Volume Properties
Accessible surface: 558.627	Positive charged surface: 382.417	Negative charged surface: 165.584	Volume: 303.875
Hydrophobic surface: 423.625	Hydrophilic surface: 135.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.