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ASINEX-ZINC04908543

MMsINC code: MMs00402532

Type: Neutral
Formula: C₂₀H₂₉N₃O₂

SMILES:

O=C(NC1CCN(CC1)CC(=O)Nc1ccccc1)C1CCCCC1

InChI:

InChI=1/C20H29N3O2/c24-19(21-17-9-5-2-6-10-17)15-23-13-11-18(12-14-23)22-20(25)16-7-3-1-4-8-16/h2,5-6,9-10,16,18H,1,3-4,7-8,11-15H2,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2206 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -4.06433	SlogP: 2.786	Reactive groups: 0

Topological Properties
Globularity: 0.0443731	Sterimol/B1: 2.37835	Sterimol/B2: 3.41192	Sterimol/B3: 3.51878
Sterimol/B4: 7.53179	Sterimol/L: 19.5772

Surface and Volume Properties
Accessible surface: 648.884	Positive charged surface: 482.934	Negative charged surface: 165.95	Volume: 351.875
Hydrophobic surface: 577.763	Hydrophilic surface: 71.121

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00402533
ASINEX-ZINC04908543