MMsINC Database Search


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MMsINC code: MMs01778936

Type: Neutral
Formula: C₂₀H₃₀N₂O₄

SMILES:

O1CCC(CC1)(C(=O)NCCCN1CCOCC1)c1ccc(OC)cc1

InChI:

InChI=1/C20H30N2O4/c1-24-18-5-3-17(4-6-18)20(7-13-25-14-8-20)19(23)21-9-2-10-22-11-15-26-16-12-22/h3-6H,2,7-16H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7086 kcal/mol

Physical Properties
Molecular Weight: 362.47 g/mol	logS: -2.47814	SlogP: 1.5819	Reactive groups: 0

Topological Properties
Globularity: 0.107651	Sterimol/B1: 2.47413	Sterimol/B2: 3.50965	Sterimol/B3: 4.46211
Sterimol/B4: 10.7175	Sterimol/L: 15.8043

Surface and Volume Properties
Accessible surface: 651.133	Positive charged surface: 537.16	Negative charged surface: 113.972	Volume: 361.5
Hydrophobic surface: 592.951	Hydrophilic surface: 58.182

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01778937
IBS-ZINC01853947