MMsINC Database Search


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MMsINC code: MMs01471154

Type: Neutral
Formula: C₁₉H₂₄N₆O

SMILES:

OCCNc1nc2c(n1CN1CCN(CC1)c1ncccc1)cccc2

InChI:

InChI=1/C19H24N6O/c26-14-9-21-19-22-16-5-1-2-6-17(16)25(19)15-23-10-12-24(13-11-23)18-7-3-4-8-20-18/h1-8,26H,9-15H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.118 kcal/mol

Physical Properties
Molecular Weight: 352.442 g/mol	logS: -2.42135	SlogP: 1.8816	Reactive groups: 0

Topological Properties
Globularity: 0.122966	Sterimol/B1: 2.38179	Sterimol/B2: 3.12981	Sterimol/B3: 5.66899
Sterimol/B4: 9.85477	Sterimol/L: 15.8154

Surface and Volume Properties
Accessible surface: 628.701	Positive charged surface: 467.776	Negative charged surface: 160.925	Volume: 345.625
Hydrophobic surface: 521.272	Hydrophilic surface: 107.429

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.