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MMsINC code: MMs02859188

Type: Neutral
Formula: C₁₆H₂₅N₃O

SMILES:

O(C(C)C)c1ccc(cc1)/C(=N\CCN1CCCC1)/N

InChI:

InChI=1/C16H25N3O/c1-13(2)20-15-7-5-14(6-8-15)16(17)18-9-12-19-10-3-4-11-19/h5-8,13H,3-4,9-12H2,1-2H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7147 kcal/mol

Physical Properties
Molecular Weight: 275.396 g/mol	logS: -2.88684	SlogP: 2.2749	Reactive groups: 0

Topological Properties
Globularity: 0.0401472	Sterimol/B1: 2.4757	Sterimol/B2: 3.11347	Sterimol/B3: 4.44313
Sterimol/B4: 5.43726	Sterimol/L: 18.3356

Surface and Volume Properties
Accessible surface: 579.937	Positive charged surface: 432.961	Negative charged surface: 146.977	Volume: 294.375
Hydrophobic surface: 475.024	Hydrophilic surface: 104.913

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

MMs02859189
PUBCHEM-ZINC02032155