MMsINC Database Search


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MMsINC code: MMs01405489

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C)c1cc2CCN(Cc2cc1OC)C(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C21H20N2O3/c1-25-19-11-15-9-10-23(13-16(15)12-20(19)26-2)21(24)18-8-7-14-5-3-4-6-17(14)22-18/h3-8,11-12H,9-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.878 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.21901	SlogP: 3.71687	Reactive groups: 0

Topological Properties
Globularity: 0.0529432	Sterimol/B1: 2.28906	Sterimol/B2: 4.6706	Sterimol/B3: 5.86653
Sterimol/B4: 6.10185	Sterimol/L: 16.5382

Surface and Volume Properties
Accessible surface: 596.346	Positive charged surface: 412.718	Negative charged surface: 177.79	Volume: 335.5
Hydrophobic surface: 529.079	Hydrophilic surface: 67.267

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.