MMsINC Database Search


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MMsINC code: MMs00403397

Type: Neutral
Formula: C₁₉H₂₈N₆O

SMILES:

O=C(NC1CCN(CC1)Cc1nnnn1C(C)(C)C)c1ccccc1C

InChI:

InChI=1/C19H28N6O/c1-14-7-5-6-8-16(14)18(26)20-15-9-11-24(12-10-15)13-17-21-22-23-25(17)19(2,3)4/h5-8,15H,9-13H2,1-4H3,(H,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.145 kcal/mol

Physical Properties
Molecular Weight: 356.474 g/mol	logS: -2.88114	SlogP: 2.70882	Reactive groups: 0

Topological Properties
Globularity: 0.0671628	Sterimol/B1: 2.23751	Sterimol/B2: 4.03084	Sterimol/B3: 4.48068
Sterimol/B4: 6.84268	Sterimol/L: 17.8481

Surface and Volume Properties
Accessible surface: 619.76	Positive charged surface: 393.68	Negative charged surface: 192.451	Volume: 358.25
Hydrophobic surface: 514.865	Hydrophilic surface: 104.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00403398
ASINEX-ZINC04910212