MMsINC Database Search


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MMsINC code: MMs00481507

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C1N(C(=O)C2C1CCCC2)c1nn(Cc2ccccc2)c(c1)C

InChI:

InChI=1/C19H21N3O2/c1-13-11-17(20-21(13)12-14-7-3-2-4-8-14)22-18(23)15-9-5-6-10-16(15)19(22)24/h2-4,7-8,11,15-16H,5-6,9-10,12H2,1H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5358 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.83551	SlogP: 3.18582	Reactive groups: 0

Topological Properties
Globularity: 0.0720986	Sterimol/B1: 2.41407	Sterimol/B2: 3.61723	Sterimol/B3: 4.05137
Sterimol/B4: 7.85954	Sterimol/L: 15.8849

Surface and Volume Properties
Accessible surface: 569.397	Positive charged surface: 366.708	Negative charged surface: 202.689	Volume: 317
Hydrophobic surface: 479.707	Hydrophilic surface: 89.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.