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MMsINC code: MMs02142228

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O(C)c1ccccc1N1CCN(CC1)Cc1nc([nH]c1)-c1ccccc1

InChI:

InChI=1/C21H24N4O/c1-26-20-10-6-5-9-19(20)25-13-11-24(12-14-25)16-18-15-22-21(23-18)17-7-3-2-4-8-17/h2-10,15H,11-14,16H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.808 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -4.6201	SlogP: 3.6739	Reactive groups: 0

Topological Properties
Globularity: 0.0721855	Sterimol/B1: 2.71138	Sterimol/B2: 3.00914	Sterimol/B3: 5.33669
Sterimol/B4: 6.97704	Sterimol/L: 18.6738

Surface and Volume Properties
Accessible surface: 642.167	Positive charged surface: 463.849	Negative charged surface: 178.318	Volume: 352.625
Hydrophobic surface: 575.779	Hydrophilic surface: 66.388

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02142229
MAYBRIDGE-ZINC00152894