MMsINC Database Search


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MMsINC code: MMs01826081

Type: Neutral
Formula: C₂₄H₁₉N₅O

SMILES:

O=C(Nc1cc(ccc1)C)c1c2nc3c(nc2n(c1N)-c1ccccc1)cccc3

InChI:

InChI=1/C24H19N5O/c1-15-8-7-9-16(14-15)26-24(30)20-21-23(28-19-13-6-5-12-18(19)27-21)29(22(20)25)17-10-3-2-4-11-17/h2-14H,25H2,1H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.17 kcal/mol

Physical Properties
Molecular Weight: 393.45 g/mol	logS: -6.84632	SlogP: 4.71662	Reactive groups: 0

Topological Properties
Globularity: 0.0619587	Sterimol/B1: 2.49573	Sterimol/B2: 5.03001	Sterimol/B3: 5.27834
Sterimol/B4: 8.71805	Sterimol/L: 16.5508

Surface and Volume Properties
Accessible surface: 680.963	Positive charged surface: 390.888	Negative charged surface: 290.075	Volume: 376
Hydrophobic surface: 561.085	Hydrophilic surface: 119.878

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: 0

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Ions/Tautomers related molecules: no related molecules available.