MMsINC Database Search


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MMsINC code: MMs01328402

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(OCC(=O)N(Cc1ccccc1)CC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7603 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.79464	SlogP: 2.8804	Reactive groups: 0

Topological Properties
Globularity: 0.084078	Sterimol/B1: 2.33773	Sterimol/B2: 2.44259	Sterimol/B3: 5.06073
Sterimol/B4: 8.67445	Sterimol/L: 16.5914

Surface and Volume Properties
Accessible surface: 606.902	Positive charged surface: 351.461	Negative charged surface: 255.441	Volume: 347.25
Hydrophobic surface: 453.123	Hydrophilic surface: 153.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.