MMsINC Database Search


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MMsINC code: MMs00886204

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NCc1nc2c(n1CC(C)C)cccc2)c1ccccc1

InChI:

InChI=1/C19H21N3O/c1-14(2)13-22-17-11-7-6-10-16(17)21-18(22)12-20-19(23)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4604 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.17519	SlogP: 4.1551	Reactive groups: 0

Topological Properties
Globularity: 0.150038	Sterimol/B1: 2.07726	Sterimol/B2: 3.77864	Sterimol/B3: 4.97385
Sterimol/B4: 8.64726	Sterimol/L: 16.0071

Surface and Volume Properties
Accessible surface: 567.037	Positive charged surface: 336.856	Negative charged surface: 230.18	Volume: 315.5
Hydrophobic surface: 464.46	Hydrophilic surface: 102.577

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.