MMsINC Database Search


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MMsINC code: MMs02361663

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(CCCCOc1ccccc1)c1cc(ccc1)C(N)=N

InChI:

InChI=1/C17H20N2O2/c18-17(19)14-7-6-10-16(13-14)21-12-5-4-11-20-15-8-2-1-3-9-15/h1-3,6-10,13H,4-5,11-12H2,(H3,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.933 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -4.1364	SlogP: 3.20867	Reactive groups: 0

Topological Properties
Globularity: 0.00560285	Sterimol/B1: 2.3755	Sterimol/B2: 2.3757	Sterimol/B3: 3.18545
Sterimol/B4: 5.67421	Sterimol/L: 20.4494

Surface and Volume Properties
Accessible surface: 575.574	Positive charged surface: 359.044	Negative charged surface: 216.531	Volume: 289.875
Hydrophobic surface: 451.499	Hydrophilic surface: 124.075

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02361664
NCID-ZINC01749249