MMsINC Database Search


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MMsINC code: MMs00623579

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O(CC)c1ccc(NCC(=O)n2c3c(c4c2cccc4)cccc3)cc1

InChI:

InChI=1/C22H20N2O2/c1-2-26-17-13-11-16(12-14-17)23-15-22(25)24-20-9-5-3-7-18(20)19-8-4-6-10-21(19)24/h3-14,23H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.773 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.77117	SlogP: 4.9455	Reactive groups: 0

Topological Properties
Globularity: 0.00465941	Sterimol/B1: 2.37509	Sterimol/B2: 2.37799	Sterimol/B3: 5.34329
Sterimol/B4: 5.91083	Sterimol/L: 19.3604

Surface and Volume Properties
Accessible surface: 627.255	Positive charged surface: 345.906	Negative charged surface: 269.13	Volume: 341
Hydrophobic surface: 549.245	Hydrophilic surface: 78.01

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.