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MMsINC code: MMs01914535

Type: Neutral
Formula: C₂₀H₂₆N₄O₄

SMILES:

O1CCN(CC1)CCN\C(\CC)=C/1\C(=O)N(c2ccc(cc2)C)C(=O)NC\1=O

InChI:

InChI=1/C20H26N4O4/c1-3-16(21-8-9-23-10-12-28-13-11-23)17-18(25)22-20(27)24(19(17)26)15-6-4-14(2)5-7-15/h4-7,21H,3,8-13H2,1-2H3,(H,22,25,27)/b17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.336 kcal/mol

Physical Properties
Molecular Weight: 386.452 g/mol	logS: -3.46598	SlogP: 1.16372	Reactive groups: 0

Topological Properties
Globularity: 0.0523869	Sterimol/B1: 2.35068	Sterimol/B2: 2.40685	Sterimol/B3: 4.4635
Sterimol/B4: 9.45973	Sterimol/L: 17.5193

Surface and Volume Properties
Accessible surface: 662.755	Positive charged surface: 472.051	Negative charged surface: 190.704	Volume: 367.25
Hydrophobic surface: 504.712	Hydrophilic surface: 158.043

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01914537
IBS-ZINC05026531