MMsINC Database Search


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MMsINC code: MMs01872275

Type: Neutral
Formula: C₁₇H₂₆N₂O₄

SMILES:

O1CCN(CC1)C(N1CCOCC1)c1cc(OC)ccc1OC

InChI:

InChI=1/C17H26N2O4/c1-20-14-3-4-16(21-2)15(13-14)17(18-5-9-22-10-6-18)19-7-11-23-12-8-19/h3-4,13,17H,5-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.879 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -1.71867	SlogP: 1.4623	Reactive groups: 0

Topological Properties
Globularity: 0.378828	Sterimol/B1: 2.76773	Sterimol/B2: 3.37671	Sterimol/B3: 6.30649
Sterimol/B4: 8.79912	Sterimol/L: 12.4261

Surface and Volume Properties
Accessible surface: 549.704	Positive charged surface: 485.723	Negative charged surface: 63.9815	Volume: 315.5
Hydrophobic surface: 510.614	Hydrophilic surface: 39.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: no related molecules available.