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MMsINC code: MMs01052535

Type: Neutral
Formula: C₂₀H₃₁N₃O₄

SMILES:

O(C)c1c(OC)cc(NC(=O)N2CCC(CC2)CN2CCCC2)cc1OC

InChI:

InChI=1/C20H31N3O4/c1-25-17-12-16(13-18(26-2)19(17)27-3)21-20(24)23-10-6-15(7-11-23)14-22-8-4-5-9-22/h12-13,15H,4-11,14H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9627 kcal/mol

Physical Properties
Molecular Weight: 377.485 g/mol	logS: -2.55232	SlogP: 3.0521	Reactive groups: 0

Topological Properties
Globularity: 0.0338336	Sterimol/B1: 2.38959	Sterimol/B2: 3.34583	Sterimol/B3: 3.74498
Sterimol/B4: 9.45252	Sterimol/L: 20.2108

Surface and Volume Properties
Accessible surface: 677.898	Positive charged surface: 596.488	Negative charged surface: 81.4102	Volume: 375.875
Hydrophobic surface: 627.671	Hydrophilic surface: 50.227

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

MMs01052536
CHEMDIV-ZINC06877289