MMsINC Database Search


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MMsINC code: MMs00870706

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

Oc1ccc(O)cc1C1=C2N(CCC1)C(=O)CN(Cc1ccccc1)C2=O

InChI:

InChI=1/C21H20N2O4/c24-15-8-9-18(25)17(11-15)16-7-4-10-23-19(26)13-22(21(27)20(16)23)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,24-25H,4,7,10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.946 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -3.49793	SlogP: 2.7401	Reactive groups: 0

Topological Properties
Globularity: 0.180649	Sterimol/B1: 2.71668	Sterimol/B2: 5.02912	Sterimol/B3: 5.59747
Sterimol/B4: 7.092	Sterimol/L: 13.0171

Surface and Volume Properties
Accessible surface: 574.986	Positive charged surface: 385.994	Negative charged surface: 188.993	Volume: 339
Hydrophobic surface: 429.798	Hydrophilic surface: 145.188

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.