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MMsINC code: MMs00235797

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)N1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H26N4O/c1-15(2)16-7-9-18(10-8-16)23-22(27)26-13-11-17(12-14-26)21-24-19-5-3-4-6-20(19)25-21/h3-10,15,17H,11-14H2,1-2H3,(H,23,27)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6533 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -5.33439	SlogP: 5.0978	Reactive groups: 0

Topological Properties
Globularity: 0.0471304	Sterimol/B1: 3.34489	Sterimol/B2: 4.2905	Sterimol/B3: 4.64373
Sterimol/B4: 4.90989	Sterimol/L: 21.4935

Surface and Volume Properties
Accessible surface: 662.285	Positive charged surface: 445.823	Negative charged surface: 216.462	Volume: 366.25
Hydrophobic surface: 551.471	Hydrophilic surface: 110.814

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.