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MMsINC code: MMs00235450

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O(CC)c1ccc(NC(=O)N2CCC(CC2)c2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C21H24N4O2/c1-2-27-17-9-7-16(8-10-17)22-21(26)25-13-11-15(12-14-25)20-23-18-5-3-4-6-19(18)24-20/h3-10,15H,2,11-14H2,1H3,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3049 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -4.20762	SlogP: 4.3731	Reactive groups: 0

Topological Properties
Globularity: 0.0482567	Sterimol/B1: 2.53743	Sterimol/B2: 3.77944	Sterimol/B3: 5.20105
Sterimol/B4: 5.49213	Sterimol/L: 22.2754

Surface and Volume Properties
Accessible surface: 664.755	Positive charged surface: 446.932	Negative charged surface: 217.823	Volume: 355.75
Hydrophobic surface: 564.067	Hydrophilic surface: 100.688

Pharmacophoric Properties
Hydrogen bond donors: 3	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.