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MMsINC code: MMs01028726

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

o1nc(nc1CCC(=O)Nc1ccccc1CC)C=1CCN(CC=1)C

InChI:

InChI=1/C19H24N4O2/c1-3-14-6-4-5-7-16(14)20-17(24)8-9-18-21-19(22-25-18)15-10-12-23(2)13-11-15/h4-7,10H,3,8-9,11-13H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4979 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -3.33658	SlogP: 2.92214	Reactive groups: 0

Topological Properties
Globularity: 0.0398287	Sterimol/B1: 2.31493	Sterimol/B2: 2.48308	Sterimol/B3: 5.21686
Sterimol/B4: 6.96793	Sterimol/L: 20.5126

Surface and Volume Properties
Accessible surface: 644.19	Positive charged surface: 456.853	Negative charged surface: 187.337	Volume: 338.875
Hydrophobic surface: 520.248	Hydrophilic surface: 123.942

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

MMs01028727
CHEMDIV-ZINC06800223