MMsINC Database Search


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MMsINC code: MMs02859190

Type: Neutral
Formula: C₁₆H₂₅N₃O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2195 kcal/mol

Physical Properties
Molecular Weight: 275.396 g/mol	logS: -2.7614	SlogP: 2.2765	Reactive groups: 0

Topological Properties
Globularity: 0.0306575	Sterimol/B1: 2.20372	Sterimol/B2: 3.26466	Sterimol/B3: 3.80509
Sterimol/B4: 6.83285	Sterimol/L: 19.1568

Surface and Volume Properties
Accessible surface: 584.181	Positive charged surface: 445.706	Negative charged surface: 138.475	Volume: 297.625
Hydrophobic surface: 494.239	Hydrophilic surface: 89.942

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

MMs02859191
PUBCHEM-ZINC02032161