MMsINC Database Search


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MMsINC code: MMs00097265

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(Nc1ccccc1)c1cc(nc2c1cccc2)CC(C)C

InChI:

InChI=1/C20H20N2O/c1-14(2)12-16-13-18(17-10-6-7-11-19(17)21-16)20(23)22-15-8-4-3-5-9-15/h3-11,13-14H,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3856 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.48901	SlogP: 4.68557	Reactive groups: 0

Topological Properties
Globularity: 0.0569007	Sterimol/B1: 2.43343	Sterimol/B2: 3.289	Sterimol/B3: 3.8957
Sterimol/B4: 9.48634	Sterimol/L: 16.03

Surface and Volume Properties
Accessible surface: 575.897	Positive charged surface: 345.216	Negative charged surface: 225.281	Volume: 312.75
Hydrophobic surface: 497.351	Hydrophilic surface: 78.546

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.