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MMsINC code: MMs01161296

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C(N(Cc1ccccc1)CCC(=O)NCCC(C)C)c1nccnc1

InChI:

InChI=1/C20H26N4O2/c1-16(2)8-10-23-19(25)9-13-24(15-17-6-4-3-5-7-17)20(26)18-14-21-11-12-22-18/h3-7,11-12,14,16H,8-10,13,15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6825 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -2.44347	SlogP: 2.9378	Reactive groups: 0

Topological Properties
Globularity: 0.0585195	Sterimol/B1: 3.05155	Sterimol/B2: 4.12124	Sterimol/B3: 4.16424
Sterimol/B4: 7.82453	Sterimol/L: 18.6765

Surface and Volume Properties
Accessible surface: 654.079	Positive charged surface: 470.205	Negative charged surface: 183.874	Volume: 361.875
Hydrophobic surface: 519.719	Hydrophilic surface: 134.36

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.