MMsINC Database Search


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MMsINC code: MMs01025996

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C22H22N4O2/c1-15-9-10-17(14-16(15)2)24-20(27)8-5-13-26-21-18(6-3-11-23-21)25-12-4-7-19(25)22(26)28/h3-4,6-7,9-12,14H,5,8,13H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6575 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -3.99847	SlogP: 3.86824	Reactive groups: 0

Topological Properties
Globularity: 0.0626563	Sterimol/B1: 2.36822	Sterimol/B2: 3.84932	Sterimol/B3: 5.70768
Sterimol/B4: 6.82011	Sterimol/L: 18.7054

Surface and Volume Properties
Accessible surface: 660.736	Positive charged surface: 405.563	Negative charged surface: 255.173	Volume: 362.625
Hydrophobic surface: 551.508	Hydrophilic surface: 109.228

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.