MMsINC Database Search


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MMsINC code: MMs01248075

Type: Tautomer
Formula: C₂₁H₂₂N₂O₃

SMILES:

O1c2c(ccc(O)c2C)C(=CC1=O)CN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C21H22N2O3/c1-15-19(24)8-7-18-16(13-20(25)26-21(15)18)14-22-9-11-23(12-10-22)17-5-3-2-4-6-17/h2-8,13,24H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.817 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.34759	SlogP: 2.82522	Reactive groups: 0

Topological Properties
Globularity: 0.124949	Sterimol/B1: 2.49983	Sterimol/B2: 4.40686	Sterimol/B3: 5.82472
Sterimol/B4: 6.13179	Sterimol/L: 16.9515

Surface and Volume Properties
Accessible surface: 601.484	Positive charged surface: 392.152	Negative charged surface: 209.332	Volume: 339.5
Hydrophobic surface: 479.355	Hydrophilic surface: 122.129

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

search links for this molecule:

Parent related molecule:

MMs01248074
ENAMINE-ZINC02123877