MMsINC Database Search


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MMsINC code: MMs03773924

Type: Neutral
Formula: C₁₉H₂₁N₃

SMILES:

n1c2c(CCCCCC2)c(-c2ccccc2C)c(C#N)c1N

InChI:

InChI=1/C19H21N3/c1-13-8-6-7-9-14(13)18-15-10-4-2-3-5-11-17(15)22-19(21)16(18)12-20/h6-9H,2-5,10-11H2,1H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6382 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -5.52936	SlogP: 4.16984	Reactive groups: 0

Topological Properties
Globularity: 0.230306	Sterimol/B1: 2.29165	Sterimol/B2: 4.95133	Sterimol/B3: 5.79926
Sterimol/B4: 6.17896	Sterimol/L: 12.5433

Surface and Volume Properties
Accessible surface: 514.43	Positive charged surface: 338.65	Negative charged surface: 175.78	Volume: 298.5
Hydrophobic surface: 384.244	Hydrophilic surface: 130.186

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.