MMsINC Database Search


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

MMsINC code: MMs00593623

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C)c1cc2c(cc1OC)CCN(C(=O)C)C2c1cccnc1

InChI:

InChI=1/C18H20N2O3/c1-12(21)20-8-6-13-9-16(22-2)17(23-3)10-15(13)18(20)14-5-4-7-19-11-14/h4-5,7,9-11,18H,6,8H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.472 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -2.22677	SlogP: 2.68827	Reactive groups: 0

Topological Properties
Globularity: 0.119571	Sterimol/B1: 2.13588	Sterimol/B2: 3.58724	Sterimol/B3: 3.77314
Sterimol/B4: 8.7639	Sterimol/L: 13.6411

Surface and Volume Properties
Accessible surface: 537.171	Positive charged surface: 420.601	Negative charged surface: 116.57	Volume: 302.25
Hydrophobic surface: 484.734	Hydrophilic surface: 52.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.