MMsINC Database Search


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MMsINC code: MMs02107327

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(C)c1ccc(cc1)CO\N=C\1/CCCc2c/1[nH]c1c2cccc1

InChI:

InChI=1/C20H20N2O2/c1-23-15-11-9-14(10-12-15)13-24-22-19-8-4-6-17-16-5-2-3-7-18(16)21-20(17)19/h2-3,5,7,9-12,21H,4,6,8,13H2,1H3/b22-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6469 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.446	SlogP: 4.70007	Reactive groups: 0

Topological Properties
Globularity: 0.0368121	Sterimol/B1: 2.30277	Sterimol/B2: 4.65267	Sterimol/B3: 4.87309
Sterimol/B4: 5.08964	Sterimol/L: 20.166

Surface and Volume Properties
Accessible surface: 616.921	Positive charged surface: 416.085	Negative charged surface: 195.404	Volume: 319.5
Hydrophobic surface: 553.93	Hydrophilic surface: 62.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.