MMsINC Database Search


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MMsINC code: MMs01018234

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C(NCCC(C)C)CCC(=O)n1ncc2c1cccc2

InChI:

InChI=1/C16H21N3O2/c1-12(2)9-10-17-15(20)7-8-16(21)19-14-6-4-3-5-13(14)11-18-19/h3-6,11-12H,7-10H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7777 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -3.44475	SlogP: 2.619	Reactive groups: 0

Topological Properties
Globularity: 0.0146183	Sterimol/B1: 2.39695	Sterimol/B2: 3.59687	Sterimol/B3: 3.61187
Sterimol/B4: 5.21564	Sterimol/L: 19.9686

Surface and Volume Properties
Accessible surface: 575.801	Positive charged surface: 390.15	Negative charged surface: 179.792	Volume: 292.125
Hydrophobic surface: 445.257	Hydrophilic surface: 130.544

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.