MMsINC Database Search


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MMsINC code: MMs01066118

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)NC1CC1

InChI:

InChI=1/C21H20N2O3/c1-14-19(13-25-18-5-3-2-4-6-18)23-21(26-14)16-9-7-15(8-10-16)20(24)22-17-11-12-17/h2-10,17H,11-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8404 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.86817	SlogP: 4.38762	Reactive groups: 0

Topological Properties
Globularity: 0.0292561	Sterimol/B1: 2.23705	Sterimol/B2: 3.45424	Sterimol/B3: 3.91635
Sterimol/B4: 7.76814	Sterimol/L: 20.7455

Surface and Volume Properties
Accessible surface: 663.268	Positive charged surface: 389.326	Negative charged surface: 273.941	Volume: 344.375
Hydrophobic surface: 539.232	Hydrophilic surface: 124.036

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: no related molecules available.