MMsINC Database Search


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MMsINC code: MMs01164513

Type: Neutral
Formula: C₂₁H₃₀N₂O₄

SMILES:

o1c(ccc1C)CN(C(=O)CNCCC)CCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H30N2O4/c1-5-11-22-14-21(24)23(15-18-8-6-16(2)27-18)12-10-17-7-9-19(25-3)20(13-17)26-4/h6-9,13,22H,5,10-12,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2211 kcal/mol

Physical Properties
Molecular Weight: 374.481 g/mol	logS: -3.71603	SlogP: 3.44249	Reactive groups: 0

Topological Properties
Globularity: 0.0646748	Sterimol/B1: 2.48839	Sterimol/B2: 3.69586	Sterimol/B3: 4.31495
Sterimol/B4: 9.46469	Sterimol/L: 19.1789

Surface and Volume Properties
Accessible surface: 715.966	Positive charged surface: 530.9	Negative charged surface: 185.066	Volume: 387.625
Hydrophobic surface: 620.901	Hydrophilic surface: 95.065

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.