MMsINC Database Search


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MMsINC code: MMs01116048

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C(C(=O)N\N=C/c1ccccc1OC)C)c1ccccc1C

InChI:

InChI=1/C18H20N2O3/c1-13-8-4-6-10-16(13)23-14(2)18(21)20-19-12-15-9-5-7-11-17(15)22-3/h4-12,14H,1-3H3,(H,20,21)/b19-12-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.182 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.15303	SlogP: 2.92122	Reactive groups: 0

Topological Properties
Globularity: 0.0360344	Sterimol/B1: 2.38982	Sterimol/B2: 2.66546	Sterimol/B3: 4.14199
Sterimol/B4: 6.68278	Sterimol/L: 17.6316

Surface and Volume Properties
Accessible surface: 587.867	Positive charged surface: 375.376	Negative charged surface: 212.491	Volume: 310.125
Hydrophobic surface: 489.661	Hydrophilic surface: 98.206

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.