MMsINC Database Search


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MMsINC code: MMs01419107

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

O1C(CN(CC1C)C(=O)COc1ncnc2c1cccc2)C

InChI:

InChI=1/C16H19N3O3/c1-11-7-19(8-12(2)22-11)15(20)9-21-16-13-5-3-4-6-14(13)17-10-18-16/h3-6,10-12H,7-9H2,1-2H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8552 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -3.50854	SlogP: 1.6444	Reactive groups: 0

Topological Properties
Globularity: 0.0443591	Sterimol/B1: 2.20536	Sterimol/B2: 2.66324	Sterimol/B3: 4.92358
Sterimol/B4: 6.83019	Sterimol/L: 15.6322

Surface and Volume Properties
Accessible surface: 548.246	Positive charged surface: 380.829	Negative charged surface: 162.033	Volume: 287.875
Hydrophobic surface: 390.11	Hydrophilic surface: 158.136

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.