MMsINC Database Search


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MMsINC code: MMs02669376

Type: Neutral
Formula: C₂₀H₂₂N₄

SMILES:

n1c(Nc2cc(C)c(cc2)C)ccnc1Nc1cc(C)c(cc1)C

InChI:

InChI=1/C20H22N4/c1-13-5-7-17(11-15(13)3)22-19-9-10-21-20(24-19)23-18-8-6-14(2)16(4)12-18/h5-12H,1-4H3,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3563 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -6.33706	SlogP: 5.19748	Reactive groups: 0

Topological Properties
Globularity: 0.0305021	Sterimol/B1: 2.319	Sterimol/B2: 3.0495	Sterimol/B3: 3.37255
Sterimol/B4: 8.44919	Sterimol/L: 17.8853

Surface and Volume Properties
Accessible surface: 605.394	Positive charged surface: 396.713	Negative charged surface: 208.681	Volume: 329.875
Hydrophobic surface: 545.933	Hydrophilic surface: 59.461

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.