MMsINC Database Search


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MMsINC code: MMs01048411

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

o1nc(c2cc(ccc12)C)CNC(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H20N4O2/c1-13-6-7-19-16(10-13)18(24-26-19)12-23-20(25)21-9-8-14-11-22-17-5-3-2-4-15(14)17/h2-7,10-11,22H,8-9,12H2,1H3,(H2,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8421 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -4.61137	SlogP: 3.92579	Reactive groups: 1

Topological Properties
Globularity: 0.0282572	Sterimol/B1: 2.18902	Sterimol/B2: 3.18996	Sterimol/B3: 3.59428
Sterimol/B4: 7.81258	Sterimol/L: 19.1843

Surface and Volume Properties
Accessible surface: 645.512	Positive charged surface: 384.698	Negative charged surface: 251.535	Volume: 336.5
Hydrophobic surface: 496.356	Hydrophilic surface: 149.156

Pharmacophoric Properties
Hydrogen bond donors: 3	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.