MMsINC Database Search


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MMsINC code: MMs00843337

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

o1cccc1CNC(=O)c1cc2ncn(c2cc1)C1CCCCC1

InChI:

InChI=1/C19H21N3O2/c23-19(20-12-16-7-4-10-24-16)14-8-9-18-17(11-14)21-13-22(18)15-5-2-1-3-6-15/h4,7-11,13,15H,1-3,5-6,12H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5767 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.83533	SlogP: 4.4264	Reactive groups: 0

Topological Properties
Globularity: 0.0435461	Sterimol/B1: 2.26369	Sterimol/B2: 3.17145	Sterimol/B3: 4.0889
Sterimol/B4: 7.16914	Sterimol/L: 17.6011

Surface and Volume Properties
Accessible surface: 595.271	Positive charged surface: 371.53	Negative charged surface: 223.741	Volume: 317.625
Hydrophobic surface: 505.701	Hydrophilic surface: 89.57

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.