MMsINC Database Search


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MMsINC code: MMs01207701

Type: Neutral
Formula: C₂₁H₁₈N₂O₄

SMILES:

o1c2c(nc1-c1ccccc1OCC(=O)N(Cc1occc1)C)cccc2

InChI:

InChI=1/C21H18N2O4/c1-23(13-15-7-6-12-25-15)20(24)14-26-18-10-4-2-8-16(18)21-22-17-9-3-5-11-19(17)27-21/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0204 kcal/mol

Physical Properties
Molecular Weight: 362.385 g/mol	logS: -6.33698	SlogP: 4.3916	Reactive groups: 0

Topological Properties
Globularity: 0.065982	Sterimol/B1: 2.55047	Sterimol/B2: 4.92168	Sterimol/B3: 5.1814
Sterimol/B4: 8.25663	Sterimol/L: 16.0209

Surface and Volume Properties
Accessible surface: 632.649	Positive charged surface: 386.338	Negative charged surface: 246.311	Volume: 345.375
Hydrophobic surface: 564.414	Hydrophilic surface: 68.235

Pharmacophoric Properties
Hydrogen bond donors: 0	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.