MMsINC Database Search


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MMsINC code: MMs03152908

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

o1cccc1CNC(=O)c1n(c2c(c1)cc(Oc1cc(ccc1)C)cc2)C

InChI:

InChI=1/C22H20N2O3/c1-15-5-3-6-17(11-15)27-18-8-9-20-16(12-18)13-21(24(20)2)22(25)23-14-19-7-4-10-26-19/h3-13H,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1355 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.64394	SlogP: 5.42762	Reactive groups: 0

Topological Properties
Globularity: 0.0440686	Sterimol/B1: 3.05055	Sterimol/B2: 4.00046	Sterimol/B3: 4.41519
Sterimol/B4: 8.1343	Sterimol/L: 18.8431

Surface and Volume Properties
Accessible surface: 662.326	Positive charged surface: 381.727	Negative charged surface: 276.368	Volume: 354
Hydrophobic surface: 599.441	Hydrophilic surface: 62.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.