MMsINC Database Search


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MMsINC code: MMs00137775

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

OC(=O)CCC(=O)NCc1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C20H20N2O3/c23-19(10-11-20(24)25)21-12-16-14-22(13-15-6-2-1-3-7-15)18-9-5-4-8-17(16)18/h1-9,14H,10-13H2,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8417 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.2425	SlogP: 3.7034	Reactive groups: 0

Topological Properties
Globularity: 0.0500145	Sterimol/B1: 2.51861	Sterimol/B2: 3.44946	Sterimol/B3: 4.76057
Sterimol/B4: 7.51554	Sterimol/L: 19.2095

Surface and Volume Properties
Accessible surface: 617.146	Positive charged surface: 368.836	Negative charged surface: 244.119	Volume: 330.375
Hydrophobic surface: 447.496	Hydrophilic surface: 169.65

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00137776
ASINEX-ZINC00517885