MMsINC Database Search


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MMsINC code: MMs02195738

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(NC(C)(C)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C20H20N2O/c1-20(2,3)22-19(23)16-13-18(14-9-5-4-6-10-14)21-17-12-8-7-11-15(16)17/h4-13H,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.264 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.49636	SlogP: 4.4301	Reactive groups: 0

Topological Properties
Globularity: 0.041419	Sterimol/B1: 2.42486	Sterimol/B2: 4.80343	Sterimol/B3: 5.2718
Sterimol/B4: 7.7747	Sterimol/L: 14.7076

Surface and Volume Properties
Accessible surface: 557.571	Positive charged surface: 321.089	Negative charged surface: 227.294	Volume: 313
Hydrophobic surface: 470.012	Hydrophilic surface: 87.559

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.