MMsINC Database Search


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MMsINC code: MMs00254607

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(Nc1cc2nc3n(CCN(C3)c3ccccc3)c2cc1)CC

InChI:

InChI=1/C19H20N4O/c1-2-19(24)20-14-8-9-17-16(12-14)21-18-13-22(10-11-23(17)18)15-6-4-3-5-7-15/h3-9,12H,2,10-11,13H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.618 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -3.78578	SlogP: 3.9378	Reactive groups: 0

Topological Properties
Globularity: 0.0153008	Sterimol/B1: 2.68925	Sterimol/B2: 2.82271	Sterimol/B3: 3.0701
Sterimol/B4: 6.63281	Sterimol/L: 19.5725

Surface and Volume Properties
Accessible surface: 586.792	Positive charged surface: 386.881	Negative charged surface: 199.911	Volume: 315.75
Hydrophobic surface: 483.61	Hydrophilic surface: 103.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.