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MMsINC code: MMs03406107

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

OC(=O)c1c(n(nc1C(O)=O)-c1ccc(cc1)CCCC)-c1ccccc1

InChI:

InChI=1/C21H20N2O4/c1-2-3-7-14-10-12-16(13-11-14)23-19(15-8-5-4-6-9-15)17(20(24)25)18(22-23)21(26)27/h4-6,8-13H,2-3,7H2,1H3,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8994 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -6.04527	SlogP: 4.27827	Reactive groups: 0

Topological Properties
Globularity: 0.0565369	Sterimol/B1: 2.46141	Sterimol/B2: 4.49392	Sterimol/B3: 6.21852
Sterimol/B4: 7.20837	Sterimol/L: 17.6813

Surface and Volume Properties
Accessible surface: 632.78	Positive charged surface: 372.45	Negative charged surface: 260.329	Volume: 345.5
Hydrophobic surface: 411.543	Hydrophilic surface: 221.237

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03406108
PUBCHEM-ZINC05832226