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MMsINC code: MMs01836723

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

o1c2c(ncnc2NCCCO)c2c3c(CCCC3)c(nc12)CCC

InChI:

InChI=1/C19H24N4O2/c1-2-6-14-12-7-3-4-8-13(12)15-16-17(25-19(15)23-14)18(22-11-21-16)20-9-5-10-24/h11,24H,2-10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9406 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -5.75503	SlogP: 3.39651	Reactive groups: 0

Topological Properties
Globularity: 0.0229223	Sterimol/B1: 2.30293	Sterimol/B2: 2.49835	Sterimol/B3: 3.48912
Sterimol/B4: 9.08818	Sterimol/L: 18.4111

Surface and Volume Properties
Accessible surface: 619.208	Positive charged surface: 489.098	Negative charged surface: 124.658	Volume: 334.25
Hydrophobic surface: 426.444	Hydrophilic surface: 192.764

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: no related molecules available.