MMsINC Database Search


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MMsINC code: MMs01863663

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O=C(CN1CCN(CC1)C=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C16H19N3O2/c1-12-16(13-4-2-3-5-14(13)17-12)15(21)10-18-6-8-19(11-20)9-7-18/h2-5,11,17H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7092 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -2.30267	SlogP: 1.43302	Reactive groups: 0

Topological Properties
Globularity: 0.0548841	Sterimol/B1: 2.10238	Sterimol/B2: 3.01371	Sterimol/B3: 3.84342
Sterimol/B4: 8.46011	Sterimol/L: 15.3568

Surface and Volume Properties
Accessible surface: 525.358	Positive charged surface: 356.465	Negative charged surface: 164.073	Volume: 281
Hydrophobic surface: 412.285	Hydrophilic surface: 113.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.