MMsINC Database Search


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MMsINC code: MMs00068901

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C/1/C(/CC(C\C\1=C/c1cccnc1)CC)=C\c1cccnc1

InChI:

InChI=1/C20H20N2O/c1-2-15-9-18(11-16-5-3-7-21-13-16)20(23)19(10-15)12-17-6-4-8-22-14-17/h3-8,11-15H,2,9-10H2,1H3/b18-11-,19-12+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.642 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -3.43057	SlogP: 4.3327	Reactive groups: 1

Topological Properties
Globularity: 0.0749148	Sterimol/B1: 2.48938	Sterimol/B2: 2.76664	Sterimol/B3: 4.51692
Sterimol/B4: 7.94916	Sterimol/L: 15.0368

Surface and Volume Properties
Accessible surface: 550.209	Positive charged surface: 381.852	Negative charged surface: 168.357	Volume: 311.75
Hydrophobic surface: 471.638	Hydrophilic surface: 78.571

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.