MMsINC Database Search


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MMsINC code: MMs02218705

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1Nc1ccccc1C(O)=O)-c1cc(OC)c(N)cc1

InChI:

InChI=1/C21H20N2O4/c1-26-19-11-13(7-9-16(19)22)14-8-10-18(20(12-14)27-2)23-17-6-4-3-5-15(17)21(24)25/h3-12,23H,22H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.422 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.22262	SlogP: 4.3948	Reactive groups: 0

Topological Properties
Globularity: 0.0843168	Sterimol/B1: 2.44117	Sterimol/B2: 3.98972	Sterimol/B3: 5.39749
Sterimol/B4: 10.3652	Sterimol/L: 16.4157

Surface and Volume Properties
Accessible surface: 628.49	Positive charged surface: 427.409	Negative charged surface: 188.865	Volume: 346.25
Hydrophobic surface: 470.285	Hydrophilic surface: 158.205

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02218706
NCID-ZINC01488099