MMsINC Database Search


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MMsINC code: MMs00114125

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(Nc1cc2c(nc1)cccc2)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H20N2O/c1-20(2,3)16-10-8-14(9-11-16)19(23)22-17-12-15-6-4-5-7-18(15)21-13-17/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)=110.131 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -5.96299	SlogP: 4.7846	Reactive groups: 0

Topological Properties
Globularity: 0.0252053	Sterimol/B1: 2.18333	Sterimol/B2: 3.57047	Sterimol/B3: 4.67907
Sterimol/B4: 4.8585	Sterimol/L: 18.4072

Surface and Volume Properties
Accessible surface: 567.842	Positive charged surface: 345.394	Negative charged surface: 217.771	Volume: 310.625
Hydrophobic surface: 459.99	Hydrophilic surface: 107.852

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.