MMsINC Database Search


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MMsINC code: MMs01582562

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O1CCN(CC1)c1ccc(cc1)/C(=N\Nc1[nH]c2c(n1)cccc2)/C

InChI:

InChI=1/C19H21N5O/c1-14(22-23-19-20-17-4-2-3-5-18(17)21-19)15-6-8-16(9-7-15)24-10-12-25-13-11-24/h2-9H,10-13H2,1H3,(H2,20,21,23)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.144 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -4.5534	SlogP: 3.2356	Reactive groups: 0

Topological Properties
Globularity: 0.0110013	Sterimol/B1: 1.969	Sterimol/B2: 2.95224	Sterimol/B3: 3.1354
Sterimol/B4: 8.16281	Sterimol/L: 19.8415

Surface and Volume Properties
Accessible surface: 614.545	Positive charged surface: 417.329	Negative charged surface: 197.216	Volume: 329.625
Hydrophobic surface: 503.326	Hydrophilic surface: 111.219

Pharmacophoric Properties
Hydrogen bond donors: 3	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.