MMsINC Database Search


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MMsINC code: MMs00085013

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O=C(N)C1CCN(CC1)CCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C16H23N3O2/c1-12-2-4-14(5-3-12)18-15(20)8-11-19-9-6-13(7-10-19)16(17)21/h2-5,13H,6-11H2,1H3,(H2,17,21)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9636 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -2.42812	SlogP: 1.52092	Reactive groups: 0

Topological Properties
Globularity: 0.0197716	Sterimol/B1: 2.67086	Sterimol/B2: 3.37935	Sterimol/B3: 3.69505
Sterimol/B4: 4.46655	Sterimol/L: 19.2418

Surface and Volume Properties
Accessible surface: 568.423	Positive charged surface: 405.624	Negative charged surface: 162.798	Volume: 292
Hydrophobic surface: 425.483	Hydrophilic surface: 142.94

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00085014
ASINEX-ZINC00176408