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MMsINC code: MMs01274539

Type: Neutral
Formula: C₂₀H₂₆N₄O₄

SMILES:

O(C)c1c(OC)cc(NC(=O)CN2CCN(CC2)c2ncccc2)cc1OC

InChI:

InChI=1/C20H26N4O4/c1-26-16-12-15(13-17(27-2)20(16)28-3)22-19(25)14-23-8-10-24(11-9-23)18-6-4-5-7-21-18/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.93 kcal/mol

Physical Properties
Molecular Weight: 386.452 g/mol	logS: -2.55971	SlogP: 1.8681	Reactive groups: 0

Topological Properties
Globularity: 0.0588475	Sterimol/B1: 1.969	Sterimol/B2: 2.99499	Sterimol/B3: 5.29031
Sterimol/B4: 8.50879	Sterimol/L: 19.795

Surface and Volume Properties
Accessible surface: 688.139	Positive charged surface: 580.646	Negative charged surface: 107.494	Volume: 370.125
Hydrophobic surface: 609.561	Hydrophilic surface: 78.578

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01274540
ENAMINE-ZINC02649711