MMsINC Database Search


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MMsINC code: MMs01747277

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC)C(C)(C)C

InChI:

InChI=1/C19H24N4O/c1-6-9-23-17-14(16(22-23)21-18(24)19(3,4)5)11-13-10-12(2)7-8-15(13)20-17/h7-8,10-11H,6,9H2,1-5H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.928 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -5.51613	SlogP: 4.55392	Reactive groups: 0

Topological Properties
Globularity: 0.0478611	Sterimol/B1: 1.98507	Sterimol/B2: 3.24625	Sterimol/B3: 3.95775
Sterimol/B4: 11.6187	Sterimol/L: 16.0268

Surface and Volume Properties
Accessible surface: 624.396	Positive charged surface: 412.083	Negative charged surface: 201.464	Volume: 333.375
Hydrophobic surface: 494.796	Hydrophilic surface: 129.6

Pharmacophoric Properties
Hydrogen bond donors: 1	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.