MMsINC Database Search


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MMsINC code: MMs02799486

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O1CCN(CC1)c1cc2N=C(N(Cc3ccccc3)C(=O)c2cc1N)C

InChI:

InChI=1/C20H22N4O2/c1-14-22-18-12-19(23-7-9-26-10-8-23)17(21)11-16(18)20(25)24(14)13-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13,21H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.094 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -3.80049	SlogP: 3.0777	Reactive groups: 0

Topological Properties
Globularity: 0.0962941	Sterimol/B1: 2.33408	Sterimol/B2: 3.26911	Sterimol/B3: 4.95131
Sterimol/B4: 7.6582	Sterimol/L: 16.0881

Surface and Volume Properties
Accessible surface: 588.532	Positive charged surface: 416.084	Negative charged surface: 172.448	Volume: 340
Hydrophobic surface: 463.933	Hydrophilic surface: 124.599

Pharmacophoric Properties
Hydrogen bond donors: 1	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.