MMsINC Database Search


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MMsINC code: MMs01946330

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O=C(C)c1cnn(c1C)-c1nc(nc(NCCc2ccccc2)c1)C

InChI:

InChI=1/C19H21N5O/c1-13-17(14(2)25)12-21-24(13)19-11-18(22-15(3)23-19)20-10-9-16-7-5-4-6-8-16/h4-8,11-12H,9-10H2,1-3H3,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4808 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -3.30795	SlogP: 3.13631	Reactive groups: 0

Topological Properties
Globularity: 0.0459371	Sterimol/B1: 3.05058	Sterimol/B2: 4.2247	Sterimol/B3: 6.10338
Sterimol/B4: 6.55069	Sterimol/L: 16.412

Surface and Volume Properties
Accessible surface: 631.461	Positive charged surface: 398.371	Negative charged surface: 233.09	Volume: 332.25
Hydrophobic surface: 510.213	Hydrophilic surface: 121.248

Pharmacophoric Properties
Hydrogen bond donors: 1	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.