MMsINC Database Search


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MMsINC code: MMs02023437

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O=C(C(=O)N1CCN(CC1)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C16H19N3O2/c1-11-14(12-5-3-4-6-13(12)17-11)15(20)16(21)19-9-7-18(2)8-10-19/h3-6,17H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6276 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -2.40639	SlogP: 1.43302	Reactive groups: 0

Topological Properties
Globularity: 0.0710719	Sterimol/B1: 1.969	Sterimol/B2: 3.69813	Sterimol/B3: 3.98537
Sterimol/B4: 8.5246	Sterimol/L: 14.1727

Surface and Volume Properties
Accessible surface: 512.712	Positive charged surface: 349.053	Negative charged surface: 157.401	Volume: 281.125
Hydrophobic surface: 423.634	Hydrophilic surface: 89.078

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

MMs02023438
IFLAB-ZINC04163457