MMsINC Database Search


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MMsINC code: MMs00793906

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O(CC)c1nc(nc(C)c1Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H20N2O/c1-3-23-20-18(14-16-10-6-4-7-11-16)15(2)21-19(22-20)17-12-8-5-9-13-17/h4-13H,3,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8854 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.77857	SlogP: 4.44149	Reactive groups: 0

Topological Properties
Globularity: 0.116602	Sterimol/B1: 2.37308	Sterimol/B2: 3.12148	Sterimol/B3: 4.84579
Sterimol/B4: 9.44153	Sterimol/L: 15.2358

Surface and Volume Properties
Accessible surface: 572.872	Positive charged surface: 346.487	Negative charged surface: 220.977	Volume: 315.125
Hydrophobic surface: 528.525	Hydrophilic surface: 44.347

Pharmacophoric Properties
Hydrogen bond donors: 0	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.