MMsINC Database Search


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MMsINC code: MMs03403349

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1O)/C(=N/NC(=O)CCc1ccccc1)/C

InChI:

InChI=1/C18H20N2O3/c1-13(15-9-10-16(21)17(12-15)23-2)19-20-18(22)11-8-14-6-4-3-5-7-14/h3-7,9-10,12,21H,8,11H2,1-2H3,(H,20,22)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.96 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.47613	SlogP: 2.87377	Reactive groups: 0

Topological Properties
Globularity: 0.0711215	Sterimol/B1: 2.40297	Sterimol/B2: 3.00347	Sterimol/B3: 4.4891
Sterimol/B4: 8.27	Sterimol/L: 17.3011

Surface and Volume Properties
Accessible surface: 596.972	Positive charged surface: 387.358	Negative charged surface: 209.613	Volume: 309.5
Hydrophobic surface: 482.144	Hydrophilic surface: 114.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.