MMsINC Database Search


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MMsINC code: MMs01827902

Type: Neutral
Formula: C₁₉H₂₁N₃

SMILES:

n1c(nc2c(cccc2)c1NCCCC)-c1ccccc1C

InChI:

InChI=1/C19H21N3/c1-3-4-13-20-18-16-11-7-8-12-17(16)21-19(22-18)15-10-6-5-9-14(15)2/h5-12H,3-4,13H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5338 kcal/mol

Physical Properties
Molecular Weight: 291.398 g/mol	logS: -6.44592	SlogP: 4.81722	Reactive groups: 0

Topological Properties
Globularity: 0.0590556	Sterimol/B1: 3.41594	Sterimol/B2: 3.64567	Sterimol/B3: 4.55196
Sterimol/B4: 8.58079	Sterimol/L: 14.7572

Surface and Volume Properties
Accessible surface: 577.507	Positive charged surface: 369.7	Negative charged surface: 199.099	Volume: 307.875
Hydrophobic surface: 519.295	Hydrophilic surface: 58.212

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.