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MMsINC code: MMs01949140

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1ccccc1N1CCCCC1)c1n[nH]c2c1CCCC2

InChI:

InChI=1/C19H24N4O/c24-19(18-14-8-2-3-9-15(14)21-22-18)20-16-10-4-5-11-17(16)23-12-6-1-7-13-23/h4-5,10-11H,1-3,6-9,12-13H2,(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.322 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -3.7142	SlogP: 3.53104	Reactive groups: 0

Topological Properties
Globularity: 0.0595527	Sterimol/B1: 2.52159	Sterimol/B2: 3.17956	Sterimol/B3: 4.27089
Sterimol/B4: 8.77483	Sterimol/L: 15.9343

Surface and Volume Properties
Accessible surface: 586.317	Positive charged surface: 442.14	Negative charged surface: 144.177	Volume: 323.625
Hydrophobic surface: 486.351	Hydrophilic surface: 99.966

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.