MMsINC Database Search


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MMsINC code: MMs00360506

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O(C(=O)C(C#N)C1(CC(N(CC1C)C)C)Cc1ccccc1)CC

InChI:

InChI=1/C20H28N2O2/c1-5-24-19(23)18(13-21)20(12-17-9-7-6-8-10-17)11-16(3)22(4)14-15(20)2/h6-10,15-16,18H,5,11-12,14H2,1-4H3/t15-,16-,18+,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.552 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -3.53273	SlogP: 3.27845	Reactive groups: 0

Topological Properties
Globularity: 0.123951	Sterimol/B1: 3.53247	Sterimol/B2: 3.7809	Sterimol/B3: 3.8411
Sterimol/B4: 7.80162	Sterimol/L: 14.6258

Surface and Volume Properties
Accessible surface: 544.889	Positive charged surface: 378.078	Negative charged surface: 166.811	Volume: 336.375
Hydrophobic surface: 431.876	Hydrophilic surface: 113.013

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs00360507
ASINEX-ZINC04696769