MMsINC Database Search


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MMsINC code: MMs01311894

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O1NC(=CC12N(c1c(cccc1)C2(C)C)C)c1cc(OC)ccc1

InChI:

InChI=1/C20H22N2O2/c1-19(2)16-10-5-6-11-18(16)22(3)20(19)13-17(21-24-20)14-8-7-9-15(12-14)23-4/h5-13,21H,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.268 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.33408	SlogP: 3.6948	Reactive groups: 0

Topological Properties
Globularity: 0.1109	Sterimol/B1: 2.12998	Sterimol/B2: 2.91266	Sterimol/B3: 5.83337
Sterimol/B4: 6.45933	Sterimol/L: 16.8375

Surface and Volume Properties
Accessible surface: 566.682	Positive charged surface: 383.277	Negative charged surface: 183.405	Volume: 321.75
Hydrophobic surface: 489.256	Hydrophilic surface: 77.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.