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MMsINC code: MMs02813586

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(CC(O)CNCCNC(=O)Cc1ccc(O)cc1)c1ccccc1C#N

InChI:

InChI=1/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7836 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -2.99058	SlogP: 0.952054	Reactive groups: 0

Topological Properties
Globularity: 0.0200235	Sterimol/B1: 3.40929	Sterimol/B2: 3.54234	Sterimol/B3: 3.73209
Sterimol/B4: 6.37224	Sterimol/L: 24.1013

Surface and Volume Properties
Accessible surface: 717.845	Positive charged surface: 468.835	Negative charged surface: 249.01	Volume: 360.5
Hydrophobic surface: 484.693	Hydrophilic surface: 233.152

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02813587
PUBCHEM-ZINC01532361