MMsINC Database Search


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MMsINC code: MMs01898149

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O=C1CCCC(=O)C1/C(=N/CCc1ccccc1)/CCCC

InChI:

InChI=1/C19H25NO2/c1-2-3-10-16(19-17(21)11-7-12-18(19)22)20-14-13-15-8-5-4-6-9-15/h4-6,8-9,19H,2-3,7,10-14H2,1H3/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -3.61923	SlogP: 3.79857	Reactive groups: 0

Topological Properties
Globularity: 0.070591	Sterimol/B1: 2.36493	Sterimol/B2: 2.67125	Sterimol/B3: 4.48456
Sterimol/B4: 8.98096	Sterimol/L: 16.167

Surface and Volume Properties
Accessible surface: 569.151	Positive charged surface: 372.678	Negative charged surface: 196.473	Volume: 317.875
Hydrophobic surface: 485.55	Hydrophilic surface: 83.601

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01898150
IBS-ZINC04816038