MMsINC Database Search


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MMsINC code: MMs02514588

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C1(O)N2C(=NCC2)c2c1cccc2

InChI:

InChI=1/C19H20N2O4/c1-23-15-10-12(11-16(24-2)17(15)25-3)19(22)14-7-5-4-6-13(14)18-20-8-9-21(18)19/h4-7,10-11,22H,8-9H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.748 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.56349	SlogP: 2.2931	Reactive groups: 0

Topological Properties
Globularity: 0.288506	Sterimol/B1: 2.69369	Sterimol/B2: 3.40205	Sterimol/B3: 6.15173
Sterimol/B4: 8.26468	Sterimol/L: 12.972

Surface and Volume Properties
Accessible surface: 576.035	Positive charged surface: 439.64	Negative charged surface: 136.395	Volume: 323.125
Hydrophobic surface: 487.953	Hydrophilic surface: 88.082

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.