MMsINC Database Search


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MMsINC code: MMs03440808

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1ccc(cc1)C(OC)=O)CC=C

InChI:

InChI=1/C21H18N2O5/c1-3-12-23-16-7-5-4-6-15(16)18(24)17(20(23)26)19(25)22-14-10-8-13(9-11-14)21(27)28-2/h3-11,26H,1,12H2,2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.136 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -4.88588	SlogP: 3.0702	Reactive groups: 1

Topological Properties
Globularity: 0.0286464	Sterimol/B1: 2.69062	Sterimol/B2: 3.7046	Sterimol/B3: 4.82728
Sterimol/B4: 6.40929	Sterimol/L: 19.3806

Surface and Volume Properties
Accessible surface: 642.22	Positive charged surface: 388.228	Negative charged surface: 253.992	Volume: 350.125
Hydrophobic surface: 450.659	Hydrophilic surface: 191.561

Pharmacophoric Properties
Hydrogen bond donors: 3	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.