MMsINC Database Search


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MMsINC code: MMs02011306

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(C(=O)c1ccccc1N(C(=O)C(=O)c1c2c(n(C)c1C)cccc2)C)C

InChI:

InChI=1/C21H20N2O4/c1-13-18(14-9-5-7-11-16(14)22(13)2)19(24)20(25)23(3)17-12-8-6-10-15(17)21(26)27-4/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.541 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.45926	SlogP: 3.47822	Reactive groups: 0

Topological Properties
Globularity: 0.0440531	Sterimol/B1: 1.969	Sterimol/B2: 3.35284	Sterimol/B3: 4.13472
Sterimol/B4: 8.7239	Sterimol/L: 15.6085

Surface and Volume Properties
Accessible surface: 600.439	Positive charged surface: 388.669	Negative charged surface: 207.321	Volume: 348.25
Hydrophobic surface: 529.258	Hydrophilic surface: 71.181

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.