MMsINC Database Search


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MMsINC code: MMs02978343

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(Nc1cc2nc(C)c(nc2cc1)C)NCCC=1CCCCC=1

InChI:

InChI=1/C19H24N4O/c1-13-14(2)22-18-12-16(8-9-17(18)21-13)23-19(24)20-11-10-15-6-4-3-5-7-15/h6,8-9,12H,3-5,7,10-11H2,1-2H3,(H2,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4659 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -3.32152	SlogP: 4.25864	Reactive groups: 0

Topological Properties
Globularity: 0.0323486	Sterimol/B1: 2.8136	Sterimol/B2: 3.65085	Sterimol/B3: 3.99054
Sterimol/B4: 5.33992	Sterimol/L: 20.2536

Surface and Volume Properties
Accessible surface: 632.001	Positive charged surface: 448.058	Negative charged surface: 183.943	Volume: 327.875
Hydrophobic surface: 516.93	Hydrophilic surface: 115.071

Pharmacophoric Properties
Hydrogen bond donors: 2	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.