MMsINC Database Search


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MMsINC code: MMs01383734

Type: Neutral
Formula: C₂₃H₂₂N₄

SMILES:

n1c(nc2c(cccc2)c1Nc1ccc(cc1)C(C)(C)C)-c1cccnc1

InChI:

InChI=1/C23H22N4/c1-23(2,3)17-10-12-18(13-11-17)25-22-19-8-4-5-9-20(19)26-21(27-22)16-7-6-14-24-15-16/h4-15H,1-3H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.566 kcal/mol

Physical Properties
Molecular Weight: 354.457 g/mol	logS: -7.5131	SlogP: 5.7329	Reactive groups: 0

Topological Properties
Globularity: 0.0413672	Sterimol/B1: 2.85881	Sterimol/B2: 4.09015	Sterimol/B3: 4.75411
Sterimol/B4: 8.81625	Sterimol/L: 16.2965

Surface and Volume Properties
Accessible surface: 622.739	Positive charged surface: 388.316	Negative charged surface: 223.236	Volume: 362
Hydrophobic surface: 517.216	Hydrophilic surface: 105.523

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.