MMsINC Database Search


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MMsINC code: MMs00351678

Type: Neutral
Formula: C₂₀H₃₂N₂O₃

SMILES:

O(C)c1cc(OC)ccc1CN1CCC(CC1)C(=O)N(CCCC)C

InChI:

InChI=1/C20H32N2O3/c1-5-6-11-21(2)20(23)16-9-12-22(13-10-16)15-17-7-8-18(24-3)14-19(17)25-4/h7-8,14,16H,5-6,9-13,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3491 kcal/mol

Physical Properties
Molecular Weight: 348.487 g/mol	logS: -2.77673	SlogP: 3.4407	Reactive groups: 0

Topological Properties
Globularity: 0.124278	Sterimol/B1: 2.37475	Sterimol/B2: 3.32431	Sterimol/B3: 5.94284
Sterimol/B4: 8.07925	Sterimol/L: 17.9089

Surface and Volume Properties
Accessible surface: 650.672	Positive charged surface: 539.323	Negative charged surface: 111.349	Volume: 368.375
Hydrophobic surface: 585.67	Hydrophilic surface: 65.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00351679
ASINEX-ZINC04552733