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MMsINC code: MMs02463710

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1NCCN(CC)CC

InChI:

InChI=1/C20H22N2O4/c1-3-22(4-2)10-9-21-14-11-15(23)16-17(20(14)26)19(25)13-8-6-5-7-12(13)18(16)24/h5-8,11,21,23,26H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.462 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.50987	SlogP: 2.6269	Reactive groups: 0

Topological Properties
Globularity: 0.0282035	Sterimol/B1: 2.88307	Sterimol/B2: 2.93315	Sterimol/B3: 4.38653
Sterimol/B4: 6.19262	Sterimol/L: 18.5992

Surface and Volume Properties
Accessible surface: 615.348	Positive charged surface: 414.684	Negative charged surface: 200.665	Volume: 339.375
Hydrophobic surface: 416.217	Hydrophilic surface: 199.131

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02463711
NCID-ZINC05460267